(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C21H31ClO3 — CID 154132172

IUPAC(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C(Cl)C(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C21H31ClO3/c1-11(23)13-6-7-14-12-4-5-15-19(22)16(24)8-9-20(15,2)18(12)17(25)10-21(13,14)3/h12-15,17-19,25H,4-10H2,1-3H3/t12-,13+,14-,15?,17+,18+,19?,20-,21+/m0/s1
InChIKeyGPKOIOQTDPGYJU-YOROGVQXSA-N
MW366.93 g/mol
LogP3.99
Rot. Bonds1

About (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154132172) has the molecular formula C21H31ClO3 and a molecular weight of 366.93 g/mol. Its IUPAC name is (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID154132172
Molecular FormulaC21H31ClO3
Molecular Weight366.93 g/mol
Exact Mass366.20
IUPAC Name(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C(Cl)C(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C21H31ClO3/c1-11(23)13-6-7-14-12-4-5-15-19(22)16(24)8-9-20(15,2)18(12)17(25)10-21(13,14)3/h12-15,17-19,25H,4-10H2,1-3H3/t12-,13+,14-,15?,17+,18+,19?,20-,21+/m0/s1
InChIKeyGPKOIOQTDPGYJU-YOROGVQXSA-N
XLogP3.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,10S,11R,13S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146293030
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22810102
1-[(3R,8S,9R,10R,11R,13R,14R,17R)-3-chloro-11-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125034654
1-[(3S,6R,8S,9S,10R,11R,13S,14S,17S)-3,6,11-trihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11703007
(5R,8S,9R,10S,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 58857081
(8S,9S,10S,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;bis((8S,9S,10S,11S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol)
CID 157370222
(6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 132514417
1-(3,5,11-trihydroxy-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123375301
1-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68596809
1-(3-fluoro-11-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 123973987
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 154132172) is (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C(Cl)C(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C.
What is the InChIKey of (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GPKOIOQTDPGYJU-YOROGVQXSA-N. The full InChI is InChI=1S/C21H31ClO3/c1-11(23)13-6-7-14-12-4-5-15-19(22)16(24)8-9-20(15,2)18(12)17(25)10-21(13,14)3/h12-15,17-19,25H,4-10H2,1-3H3/t12-,13+,14-,15?,17+,18+,19?,20-,21+/m0/s1.
What are the key properties of (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 366.93 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154132172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).