Mrv0541 02241218492D          

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M  END
> <DATABASE_ID>
CHEM026900

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1(C)CCC2(C)C3CCC(C(CCCO)C3(C)CCC2(C)C1)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-22(2)11-9-15-27(5)16-19-30(8)26-14-13-24(23(3)4)25(12-10-20-31)29(26,7)18-17-28(30,6)21-27/h11,25-26,31H,9-10,12-21H2,1-8H3

> <INCHI_KEY>
GEDCRNDZBLEQJG-UHFFFAOYSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.7333

> <EXACT_MASS>
428.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.69514535043567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-en-1-yl)-2-(propan-2-ylidene)-tetradecahydrophenanthren-1-yl]propan-1-ol

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
8.122080442666666

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.855571819964723

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9871728859474302

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
136.8125

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-en-1-yl)-2-(propan-2-ylidene)-octahydro-1H-phenanthren-1-yl]propan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Sasanquol

> <CAS>
211183-83-4

$$$$