Mrv0541 02241207442D          

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M  END
> <DATABASE_ID>
CHEM030039

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)CC11OC1C3O

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,10,16-20,24-25,29-30H,9,11-15H2,1-6H3/b8-7+

> <INCHI_KEY>
USHMBEFGKMCIBD-BQYQJAHWSA-N

> <FORMULA>
C28H42O3

> <MOLECULAR_WEIGHT>
426.6313

> <EXACT_MASS>
426.31339521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.480169245914176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadeca-1(11),12-diene-5,10-diol

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.524459211666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.168560947737781

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.441222915130094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7288290551604932

> <JCHEM_POLAR_SURFACE_AREA>
52.989999999999995

> <JCHEM_REFRACTIVITY>
127.40849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadeca-1(11),12-diene-5,10-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3beta,5alpha,6alpha,7alpha,22E,24R)-5,6-Epoxyergosta-8,14,22-triene-3,7-diol

> <CAS>
276864-98-3

$$$$