Mrv0541 05061311172D          

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   -1.0310   -1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3166   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1124    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5413    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2142    3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032963

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h9,19,21-22,24,32H,10-18H2,1-8H3

> <INCHI_KEY>
JGOGEYGCWRVPQA-UHFFFAOYSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.7009

> <EXACT_MASS>
440.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.0523413592344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.6384332913333335

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.958292729748994

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.775074972671955

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7101821316035964

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
132.8406

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Rofficerone

> <CAS>
150148-82-6

$$$$