Mrv0541 02241211032D          

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M  END
> <DATABASE_ID>
CHEM027168

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2(C)C3CCC(C(CCCO)C3(C)CCC12C)=C(C)C

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

> <INCHI_KEY>
PDGUDHUKTNJAMM-UHFFFAOYSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.7333

> <EXACT_MASS>
428.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.479015375998884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
8.109052419

> <ALOGPS_LOGS>
-6.29

> <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>
136.886

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Isohelianol

> <CAS>
203570-12-1

> <SYNONYMS>
Helianol

$$$$