Mrv0541 02241210232D          

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    2.2701    1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026906

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)\C=C\C(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/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+

> <INCHI_KEY>
NYMHFYDQBMRBMB-BQYQJAHWSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.6624

> <EXACT_MASS>
446.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.43584468742499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,5,7,8-tetrol

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.8835042473333328

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.799515571638047

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.982523080071509

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7284275303461207

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
130.34779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,5,7,8-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol

> <CAS>
211486-15-6

$$$$