(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

C19H24O3 — CID 159579931

IUPAC(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCC1C(=O)c2cc(O)ccc2C2CCC3(C)C(CC[C@@H]3O)C12
InChIInChI=1S/C19H24O3/c1-10-17-13(7-8-19(2)15(17)5-6-16(19)21)12-4-3-11(20)9-14(12)18(10)22/h3-4,9-10,13,15-17,20-21H,5-8H2,1-2H3/t10?,13?,15?,16-,17?,19?/m0/s1
InChIKeyVAKAKTOYDRPZGZ-JZAQTVKLSA-N
MW300.40 g/mol
LogP3.50
Rot. Bonds

About (17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 159579931) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
PubChem CID159579931
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCC1C(=O)c2cc(O)ccc2C2CCC3(C)C(CC[C@@H]3O)C12
InChIInChI=1S/C19H24O3/c1-10-17-13(7-8-19(2)15(17)5-6-16(19)21)12-4-3-11(20)9-14(12)18(10)22/h3-4,9-10,13,15-17,20-21H,5-8H2,1-2H3/t10?,13?,15?,16-,17?,19?/m0/s1
InChIKeyVAKAKTOYDRPZGZ-JZAQTVKLSA-N
XLogP3.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 123562789
(7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 90287714
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 10644630
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4-methylsulfanylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67897740
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 53323081
(8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15291472

Frequently Asked Questions

What is the IUPAC name of (17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (CID 159579931) is (17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is CC1C(=O)c2cc(O)ccc2C2CCC3(C)C(CC[C@@H]3O)C12.
What is the InChIKey of (17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The InChIKey is VAKAKTOYDRPZGZ-JZAQTVKLSA-N. The full InChI is InChI=1S/C19H24O3/c1-10-17-13(7-8-19(2)15(17)5-6-16(19)21)12-4-3-11(20)9-14(12)18(10)22/h3-4,9-10,13,15-17,20-21H,5-8H2,1-2H3/t10?,13?,15?,16-,17?,19?/m0/s1.
What are the key properties of (17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 300.40 g/mol, XLogP of 3.50, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 159579931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).