(8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C23H29ClO2 — CID 18610792

About (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 18610792) has the molecular formula C23H29ClO2 and a molecular weight of 372.94 g/mol. Its IUPAC name is (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 18610792
• Molecular Formula: C23H29ClO2
• Molecular Weight: 372.94 g/mol
• Exact Mass: 372.19
• IUPAC Name: (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C#CCl)C[C@]4(C)C3=CC[C@@]21C
• InChI: InChI=1S/C23H29ClO2/c1-4-23(26)11-8-19-17-6-5-16-13-20(25)15(9-12-24)14-21(16,2)18(17)7-10-22(19,23)3/h7,13,15,17,19,26H,4-6,8,10-11,14H2,1-3H3/t15?,17-,19+,21+,22+,23+/m1/s1
• InChIKey: GVPLRATUWIBZMI-KQEUJGLLSA-N
• XLogP: 5.01
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.94
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 18610792) is (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C#CCl)C[C@]4(C)C3=CC[C@@]21C.

What is the InChIKey of (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is GVPLRATUWIBZMI-KQEUJGLLSA-N. The full InChI is InChI=1S/C23H29ClO2/c1-4-23(26)11-8-19-17-6-5-16-13-20(25)15(9-12-24)14-21(16,2)18(17)7-10-22(19,23)3/h7,13,15,17,19,26H,4-6,8,10-11,14H2,1-3H3/t15?,17-,19+,21+,22+,23+/m1/s1.

What are the key properties of (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

(8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 372.94 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 18610792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).