Mrv0541 02241207582D          

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M  END
> <DATABASE_ID>
CHEM027007

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC12C)OO5

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h15,17-22,29H,7-14,16H2,1-6H3

> <INCHI_KEY>
FZOPHVRKJMCTDV-UHFFFAOYSA-N

> <FORMULA>
C28H44O4

> <MOLECULAR_WEIGHT>
444.6466

> <EXACT_MASS>
444.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.084681533925824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-3-en-2-one

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
6.358664464666665

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.692149151173975

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.141281551841924

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7369499112751123

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
126.11079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-3-en-2-one

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
211486-17-8

$$$$