3034010
  -OEChem-04242409022D

 88 88  0     1  0  0  0  0  0999 V2000
    8.0191    0.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3992    2.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -0.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6240    1.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7112    3.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0382    2.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0191    1.4235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0191    1.4235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7262    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    1.8718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0191    0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9510    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757   -0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4004   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0723    3.0272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3664   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135    3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8475    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5911   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8499   -3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5887    5.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1404    3.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8159   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7453    3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0747   -5.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    1.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463    1.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9882    2.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    2.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0500    2.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5317    2.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    0.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    0.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    1.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5345    0.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    2.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5581   -0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1217   -0.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7593   -0.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1957    0.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    1.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    1.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7828   -1.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9840   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4204   -1.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    3.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    3.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4311    4.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8675    4.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0075   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2487    4.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2088   -2.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6451   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    3.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    2.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    2.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1987    2.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323   -4.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7959   -4.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1876    5.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    5.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9898    5.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7020    3.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7020    3.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788    3.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4335   -4.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8699   -3.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5848    4.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4758   -5.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2351   -5.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6735   -5.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
 11  2  1  1  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 21  2  0  0  0  0
  5 34  2  0  0  0  0
 22  6  1  6  0  0  0
  6 34  1  0  0  0  0
  6 74  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 36  1  0  0  0  0
  8 10  1  1  0  0  0
  8 12  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
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 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 19  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 24  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
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 23 26  1  0  0  0  0
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 23 61  1  0  0  0  0
 24 29  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 27  1  0  0  0  0
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 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 68  1  0  0  0  0
 28 30  1  0  0  0  0
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 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 33  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 35  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADTzhgAYCCALABAAIAACQmAAAAAAAAAAAAIGIAAACABYAgCAHAAAFNgAQAAGI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-formamido-4-methylpentanoic acid [(2S)-1-[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1-[(2<I>S</I>,3<I>S</I>)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2<I>S</I>)-2-formamido-4-methylpentanoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1-[(2S,3S)-3-hexyl-4-oxidanylidene-oxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methyl-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-formamido-4-methyl-valeric acid [(1S)-1-[[(2S,3S)-3-hexyl-4-keto-oxetan-2-yl]methyl]dodecyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AHLBNYSZXLDEJQ-FWEHEUNISA-N

> <PUBCHEM_XLOGP3_AA>
10

> <PUBCHEM_EXACT_MASS>
495.39237379

> <PUBCHEM_MOLECULAR_FORMULA>
C29H53NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
495.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.39237379

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  2  5
22  6  6
7  9  6
8  10  5

$$$$
