166984035
  -OEChem-04242409492D

 57 59  0     1  0  0  0  0  0999 V2000
    7.2722   -2.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -2.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    1.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929   -0.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.1066    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1538    0.8683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1633    1.1907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2773   -0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -1.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8634   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    2.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130   -2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0035   -2.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541   -1.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7347   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6153   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -0.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    1.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    1.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    0.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -0.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752   -1.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -0.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   -2.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023   -3.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231   -2.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -2.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -1.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    3.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    2.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    1.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    2.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    3.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    2.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    2.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    3.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193   -2.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -2.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383   -1.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4416   -1.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1613   -2.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 25  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  6  0  0  0
  7  9  1  0  0  0  0
  7 17  1  6  0  0  0
  7 32  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  3  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166984035

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
935

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAABAAAAACAAAAAGgAAAAAADUSAgAACCAAABADIGqDSCAoAAAAgAAAACAFAAEgAABIAAQQCAAAEwAAIAYOKyvCugAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,6aR,7S)-7-isopropenyl-2,5-dimethyl-10-methylene-1,4-dioxo-3,6a,7,8,9,10a-hexahydrobenzo[e]azulen-2-yl] pent-4-ynoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-pentynoic acid [(2S,6aR,7S)-2,5-dimethyl-10-methylene-7-(1-methylethenyl)-1,4-dioxo-3,6a,7,8,9,10a-hexahydrobenzo[e]azulen-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,6<I>a</I><I>R</I>,7<I>S</I>)-2,5-dimethyl-10-methylidene-1,4-dioxo-7-prop-1-en-2-yl-3,6<I>a</I>,7,8,9,10<I>a</I>-hexahydrobenzo[e]azulen-2-yl] pent-4-ynoate

> <PUBCHEM_IUPAC_NAME>
[(2S,6aR,7S)-2,5-dimethyl-10-methylidene-1,4-dioxo-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydrobenzo[e]azulen-2-yl] pent-4-ynoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,6aR,7S)-2,5-dimethyl-10-methylidene-1,4-bis(oxidanylidene)-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydrobenzo[e]azulen-2-yl] pent-4-ynoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pent-4-ynoic acid [(2S,6aR,7S)-7-isopropenyl-1,4-diketo-2,5-dimethyl-10-methylene-3,6a,7,8,9,10a-hexahydrobenz[e]azulen-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28O4/c1-7-8-9-20(26)29-25(6)13-19-22(24(25)28)21-15(4)10-11-17(14(2)3)18(21)12-16(5)23(19)27/h1,12,17-18,21H,2,4,8-11,13H2,3,5-6H3/t17-,18-,21?,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZPSNNKPOFQYHPI-YGQCNMQCSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
392.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CCC(=C)C2C3=C(C1=O)CC(C3=O)(C)OC(=O)CCC#C)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H]2[C@H](CCC(=C)C2C3=C(C1=O)C[C@](C3=O)(C)OC(=O)CCC#C)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
5  10  3
6  31  6
7  17  6

$$$$
