Mrv0541 02241219532D          

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M  END
> <DATABASE_ID>
CHEM024420

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC(C1C1=CCC3C4(C)C=CC(=O)C(C)(C)C4CCC3(C)C1(C)CC2)C(=C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8,12,14,20,22-23,25,31H,1,9-11,13,15-18H2,2-7H3

> <INCHI_KEY>
ZQIULKXWJGSFAC-UHFFFAOYSA-N

> <FORMULA>
C30H44O2

> <MOLECULAR_WEIGHT>
436.6692

> <EXACT_MASS>
436.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.82640387804743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(3-hydroxyprop-1-en-2-yl)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-10,15-dien-17-one

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
6.323047038333334

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.94547671982883

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9475068181172297

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
133.804

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(3-hydroxyprop-1-en-2-yl)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-10,15-dien-17-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Manglupenone

> <CAS>
152369-65-8

$$$$