Mrv0541 05061310472D          

 30 31  0  0  0  0            999 V2000
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    4.3808    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
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3663    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    1.1104    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  0  0  0  0  0  0  0  0  0  0
    6.8413    6.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032357

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(\C=C\CO)=C/C=C/C=C(\C)/C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-15,17,23-24,28-29H,16,18-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15-

> <INCHI_KEY>
OOJOUQLXWXASLN-TVICGMDOSA-N

> <FORMULA>
C27H38O3

> <MOLECULAR_WEIGHT>
410.5888

> <EXACT_MASS>
410.282095082

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.604480037743805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z,4E,6E,8E,10E,12E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10,12-hexaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
4.314714883333335

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.15517099860535

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.086018582427634

> <JCHEM_PKA_STRONGEST_BASIC>
-2.312310311833812

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
133.39360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z,4E,6E,8E,10E,12E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10,12-hexaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol

> <CAS>
53905-15-0

$$$$