6438982
  -OEChem-05072422142D

 85 87  0     1  0  0  0  0  0999 V2000
   10.1469    7.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9473    3.1362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    1.8314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5309    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    4.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364    4.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    4.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    5.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256    5.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8363    6.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7868    6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857    6.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.6686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.1686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    3.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    0.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917    1.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917    2.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846    1.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    3.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    3.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8502    4.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515    5.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    5.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    4.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    5.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    5.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5462    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1394    5.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5942    5.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3761    5.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9794    6.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784    7.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964    6.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931    6.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    7.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -4.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -4.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -6.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -5.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -5.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -6.2762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 74  1  0  0  0  0
 31  2  1  1  0  0  0
  2 33  1  0  0  0  0
 29  3  1  1  0  0  0
  3 77  1  0  0  0  0
 30  4  1  6  0  0  0
  4 78  1  0  0  0  0
  5 35  1  0  0  0  0
  5 85  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  6  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
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 15 16  1  0  0  0  0
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 15 49  1  0  0  0  0
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 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
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 21 60  1  0  0  0  0
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 23 26  1  0  0  0  0
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 25 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 71  1  0  0  0  0
 30 31  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 34  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 35  1  0  0  0  0
 34 81  1  0  0  0  0
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 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
784

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGAAAAAAGgAACAAAD1SggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgJFAIAAQACQAAFwAALkAOA4PQPgAAAAAAAAAAAAAAQACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylene-cyclohexane-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylenecyclohexane-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,3<I>S</I>,5<I>Z</I>)-5-[(2<I>E</I>)-2-[(1<I>R</I>,3<I>a</I><I>S</I>,7<I>a</I><I>R</I>)-1-[(2<I>R</I>)-6-hydroxy-6-methylheptan-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]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol

> <PUBCHEM_IUPAC_NAME>
(1S,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-(3-oxidanylpropoxy)cyclohexane-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylene-cyclohexane-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26+,27+,28+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FZEXGDDBXLBRTD-SJSKTVLPSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
490.36582469

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O5

> <PUBCHEM_MOLECULAR_WEIGHT>
490.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H]([C@@H]([C@H](C3=C)O)OCCCO)O)C

> <PUBCHEM_CACTVS_TPSA>
90.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.36582469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
12  18  6
31  2  5
29  3  5
30  4  6
6  14  5
7  36  6
8  37  6

$$$$