Mrv0541 05061306582D          

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M  END
> <DATABASE_ID>
CHEM027424

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CCC1C(C)=CCC(O)C1(C)C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,13,25-27,31H,9,11-12,14-20H2,1-8H3/b21-10+

> <INCHI_KEY>
HRQSDUTTZIHWJQ-UFFVCSGVSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.7823878943326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3E)-6-(2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylhex-3-en-1-yl]-4,6,6-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
8.066890056

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.39842453918295

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8749291065613763

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
137.37519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-en-1-yl]-4,6,6-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Camelliol A

> <CAS>
220359-69-3

$$$$