9852185
  -OEChem-07202405052D

 90 95  0     1  0  0  0  0  0999 V2000
   11.4875    1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776   -0.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0753   -0.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776   -3.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278   -0.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513   -3.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2669    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1871    1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407   -0.7049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6038   -0.2643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6245    0.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2512    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3670   -0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3670   -1.5860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8407   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128   -0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6038   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6488    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9878    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2511    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144   -0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1892    1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7286    2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882   -0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690    3.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278   -2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7275    2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236   -0.6315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6852    1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    2.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3716    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9776   -0.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5790   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9671   -2.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6038   -2.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473    0.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563    0.0983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4071    0.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4445    1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5685    1.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2571    0.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8711    0.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2451    1.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699    1.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    0.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    3.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9841    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184    3.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -2.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0144   -3.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1483    0.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910   -1.9768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -0.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   -0.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    0.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -0.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8862    3.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -2.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -1.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    3.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    3.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092    2.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8613    2.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882    3.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2413    3.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -0.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -1.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -2.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -3.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -3.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -2.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  2  0  0  0  0
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 24 60  1  0  0  0  0
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 31 64  1  0  0  0  0
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 34 37  1  0  0  0  0
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 45 85  1  0  0  0  0
 45 86  1  0  0  0  0
 45 87  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
 46 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9852185

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAA0QIECBIAAAACRAAAAGgAACAAADUSAmAACDoAABgCIAqDSCAICCAAkIAAIiAFECMgNJzaGNR6CeWCl4BUKuYeK7vzuoAACCAAIAADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-but-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-2-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-4-[(1<I>S</I>,2<I>S</I>,8<I>R</I>,17<I>S</I>,19<I>R</I>)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0<SUP>2,15</SUP>.0<SUP>2,19</SUP>.0<SUP>4,13</SUP>.0<SUP>6,11</SUP>]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-methyl-4-[(1S,2S,8R,17S,19R)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-oxidanyl-14,18-bis(oxidanylidene)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-14,18-diketo-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-but-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GEZHEQNLKAOMCA-RRZNCOCZSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
628.30361836

> <PUBCHEM_MOLECULAR_FORMULA>
C38H44O8

> <PUBCHEM_MOLECULAR_WEIGHT>
628.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
628.30361836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  47  5
11  18  6
14  50  5
9  2  5
22  23  8
22  25  8
23  26  8
25  28  8
26  29  8
28  29  8
34  38  6

$$$$
