5280793
  -OEChem-08092309012D

 73 75  0     1  0  0  0  0  0999 V2000
    2.0000   -4.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.1535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9939    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    2.4087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4641    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5961    4.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7960    3.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919    5.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1950    2.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1180    3.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3335   -5.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -5.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4057    4.3218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -5.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
  1 73  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
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  5  6  1  0  0  0  0
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  5 33  1  0  0  0  0
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  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
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 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  2  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  1  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
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 21 24  1  0  0  0  0
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 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
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 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
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 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGAAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIEAIAAQAAQAAEwAAIgAOAwMAPgAAAAAAAAAAAAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>Z</I>)-3-[(2<I>E</I>)-2-[(1<I>R</I>,3<I>a</I><I>S</I>,7<I>a</I><I>R</I>)-1-[(<I>E</I>,2<I>R</I>,5<I>R</I>)-5,6-dimethylhept-3-en-2-yl]-7<I>a</I>-methyl-2,3,3<I>a</I>,5,6,7-hexahydro-1<I>H</I>-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

> <PUBCHEM_IUPAC_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MECHNRXZTMCUDQ-RKHKHRCZSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
396.339216023

> <PUBCHEM_MOLECULAR_FORMULA>
C28H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
396.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.339216023

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
24  1  6
18  22  5
2  10  5
3  30  6
4  31  6
8  13  6

$$$$
