(8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene

C21H31Cl — CID 70612295

IUPAC(8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC=C4CCC=C(Cl)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31Cl/c1-4-14-9-11-17-16-10-8-15-6-5-7-19(22)21(15,3)18(16)12-13-20(14,17)2/h7-8,14,16-18H,4-6,9-13H2,1-3H3/t14-,16-,17-,18-,20+,21-/m0/s1
InChIKeyQYEXWSYDQQBYBE-BUBWIEDMSA-N
MW318.93 g/mol
LogP6.71
Rot. Bonds1

About (8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene

(8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene (PubChem CID 70612295) has the molecular formula C21H31Cl and a molecular weight of 318.93 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
PubChem CID70612295
Molecular FormulaC21H31Cl
Molecular Weight318.93 g/mol
Exact Mass318.21
IUPAC Name(8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC=C4CCC=C(Cl)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31Cl/c1-4-14-9-11-17-16-10-8-15-6-5-7-19(22)21(15,3)18(16)12-13-20(14,17)2/h7-8,14,16-18H,4-6,9-13H2,1-3H3/t14-,16-,17-,18-,20+,21-/m0/s1
InChIKeyQYEXWSYDQQBYBE-BUBWIEDMSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.93
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17S)-2-chloro-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70563231
(3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154368669
(3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87550325
(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 151315682
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 18608023
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid
CID 70088137
(8S,9S,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol
CID 69398332
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 123846251
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 139607766
(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 162357955

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene (CID 70612295) is (8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene is CC[C@H]1CC[C@H]2[C@@H]3CC=C4CCC=C(Cl)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene?
The InChIKey is QYEXWSYDQQBYBE-BUBWIEDMSA-N. The full InChI is InChI=1S/C21H31Cl/c1-4-14-9-11-17-16-10-8-15-6-5-7-19(22)21(15,3)18(16)12-13-20(14,17)2/h7-8,14,16-18H,4-6,9-13H2,1-3H3/t14-,16-,17-,18-,20+,21-/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene?
(8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene has a molecular weight of 318.93 g/mol, XLogP of 6.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 70612295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).