Mrv0541 02241208362D          

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M  END
> <DATABASE_ID>
CHEM031245

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CC(O)CC(C)(C)C5CCC34C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)21-11-13-27(5)15-16-29(7)22(25(21)27)9-10-24-28(6)18-20(31)17-26(3,4)23(28)12-14-30(24,29)8/h20-25,31H,1,9-18H2,2-8H3

> <INCHI_KEY>
IVRKNAACXHGMPI-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.68485998111646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-16-ol

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
7.292139021000001

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.302542527633097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9168678984132831

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.06229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-16-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Palestinol

> <CAS>
254892-57-4

$$$$