Mrv0541 02241221522D          

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M  END
> <DATABASE_ID>
CHEM031468

> <DATABASE_NAME>
chemdb

> <SMILES>
CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1

> <INCHI_KEY>
UVFOCYGYACXLAY-UQYXHCMHSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.6743

> <EXACT_MASS>
426.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.047831650400724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
7.744439378666669

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.654966237238803

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6101311085305365

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
129.40789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
Stigmast-4-ene-3,6-dione

> <CAS>
57458-57-8

$$$$