Mrv0541 02241212052D          

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   -3.0179    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5894    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -0.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5894   -2.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027187

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,29,31-32H,7-14,16H2,1-6H3

> <INCHI_KEY>
WNCDXWLLIJDSNA-UHFFFAOYSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.6624

> <EXACT_MASS>
446.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.21374122423636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-1,5,7-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.012791296

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.793986270026089

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.477971676706655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7340581834503643

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
128.53959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylheptan-2-yl)-1,5,7-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5,9-Trihydroxyergost-7-en-6-one

> <CAS>
211486-13-4

$$$$