(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

C21H31ClO — CID 70563231

About (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

(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 (PubChem CID 70563231) has the molecular formula C21H31ClO and a molecular weight of 334.93 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 70563231
• Molecular Formula: C21H31ClO
• Molecular Weight: 334.93 g/mol
• Exact Mass: 334.21
• IUPAC Name: (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
• SMILES: CC[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)C(Cl)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C21H31ClO/c1-4-13-6-8-16-15-7-5-14-11-19(23)18(22)12-21(14,3)17(15)9-10-20(13,16)2/h5,13,15-18H,4,6-12H2,1-3H3/t13-,15-,16-,17-,18?,20+,21-/m0/s1
• InChIKey: IELXZTBSUSYASQ-SZHVWDHSSA-N
• XLogP: 5.76
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.93
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)C(Cl)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (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?

The InChIKey is IELXZTBSUSYASQ-SZHVWDHSSA-N. The full InChI is InChI=1S/C21H31ClO/c1-4-13-6-8-16-15-7-5-14-11-19(23)18(22)12-21(14,3)17(15)9-10-20(13,16)2/h5,13,15-18H,4,6-12H2,1-3H3/t13-,15-,16-,17-,18?,20+,21-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 334.93 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 70563231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).