Mrv0541 05061310532D          

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M  END
> <DATABASE_ID>
CHEM032483

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2)C1=C(O)C2=C(C\C=C(C)/CC\C=C(C)/C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O4/c1-21-9-7-11-23(3)17-27-25(15-13-21)31(37-5)19-29(33(27)35)30-20-32(38-6)26-16-14-22(2)10-8-12-24(4)18-28(26)34(30)36/h11-14,19-20,35-36H,7-10,15-18H2,1-6H3/b21-13-,22-14-,23-11-,24-12-

> <INCHI_KEY>
FFUHECWLQYKEQO-SISZSTKXSA-N

> <FORMULA>
C34H42O4

> <MOLECULAR_WEIGHT>
514.6949

> <EXACT_MASS>
514.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
61.10481156961008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl}-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
8.684814195333335

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.701833740886604

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.854574365303469

> <JCHEM_PKA_STRONGEST_BASIC>
-4.524783511537415

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
161.44920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl}-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flavidulol C

> <CAS>
117568-34-0

$$$$