(8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C27H32O2 — CID 124916803

About (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 124916803) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 124916803
• Molecular Formula: C27H32O2
• Molecular Weight: 388.55 g/mol
• Exact Mass: 388.24
• IUPAC Name: (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@]2(O)C#Cc1ccccc1
• InChI: InChI=1S/C27H32O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,18,22-24,29H,8-9,11-15,17H2,1-2H3/t22-,23+,24+,25+,26-,27-/m0/s1
• InChIKey: RRBUVKVCPPYRAS-OPFIPLIOSA-N
• XLogP: 5.30
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 124916803) is (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@]2(O)C#Cc1ccccc1.

What is the InChIKey of (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is RRBUVKVCPPYRAS-OPFIPLIOSA-N. The full InChI is InChI=1S/C27H32O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,18,22-24,29H,8-9,11-15,17H2,1-2H3/t22-,23+,24+,25+,26-,27-/m0/s1.

What are the key properties of (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 388.55 g/mol, XLogP of 5.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 124916803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).