Mrv1652305221920012D          

 58 60  0  0  1  0            999 V2000
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   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6142    9.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2462    7.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5337    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0087    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    9.3821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6587    7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462    8.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8962   10.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2589    7.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2962    2.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    6.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3087    9.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024009

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)[C@]1([H])O[C@]2(C)C[C@@]([H])(C)CC(C)(C)C2=C1)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C([H])=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-39(8,9)27-34(42)28-40(36,10)43)16-12-13-17-30(2)20-15-21-33(5)35-24-37-38(6,7)25-32(4)26-41(37,11)44-35/h12-22,24,32,34-35,42-43H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,33-21+/t23?,32-,34-,35+,40+,41+/m0/s1

> <INCHI_KEY>
CLGFMDWNSYMFRK-YXUJYRLOSA-N

> <FORMULA>
C41H58O3

> <MOLECULAR_WEIGHT>
598.912

> <EXACT_MASS>
598.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
76.15721043332604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-4,4,6,7a-tetramethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
9.07

> <JCHEM_LOGP>
8.167392933666669

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.266367835954682

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.038212416629914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7431377090697078

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
196.8286

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-4,4,6,7a-tetramethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(8'R)-Neochrome

> <CAS>
59491-56-4

$$$$