(8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C20H24O2 — CID 87443673

IUPAC(8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC#CC1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(O)[C@H]3CC[C@]12C
InChIInChI=1S/C20H24O2/c1-3-13-5-7-17-16-6-4-14-12-15(21)8-11-20(14,22)18(16)9-10-19(13,17)2/h1,5,12,16-18,22H,4,6-11H2,2H3/t16-,17-,18-,19+,20+/m0/s1
InChIKeyPZYXCENMUPGGRA-WKWVNEEDSA-N
MW296.41 g/mol
LogP3.41
Rot. Bonds

About (8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 87443673) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID87443673
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC#CC1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(O)[C@H]3CC[C@]12C
InChIInChI=1S/C20H24O2/c1-3-13-5-7-17-16-6-4-14-12-15(21)8-11-20(14,22)18(16)9-10-19(13,17)2/h1,5,12,16-18,22H,4,6-11H2,2H3/t16-,17-,18-,19+,20+/m0/s1
InChIKeyPZYXCENMUPGGRA-WKWVNEEDSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-ethynyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18331119
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 169433328
(8R,9R,10S,13R,14R,16S)-10,16-dihydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124919444
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(10S,13R,17R)-17-ethenyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54028032
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18331155
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
(10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 59976962
(11S,17S)-11,17-dihydroxy-10,11,13,17-tetramethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138501891
(8R,9S,14S)-13-ethynyl-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22799606

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 87443673) is (8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C#CC1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(O)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PZYXCENMUPGGRA-WKWVNEEDSA-N. The full InChI is InChI=1S/C20H24O2/c1-3-13-5-7-17-16-6-4-14-12-15(21)8-11-20(14,22)18(16)9-10-19(13,17)2/h1,5,12,16-18,22H,4,6-11H2,2H3/t16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 296.41 g/mol, XLogP of 3.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 87443673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).