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

C23H36O2 — CID 10472702

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

(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 10472702) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• PubChem CID: 10472702
• Molecular Formula: C23H36O2
• Molecular Weight: 344.54 g/mol
• Exact Mass: 344.27
• IUPAC Name: (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• SMILES: C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H36O2/c1-5-14(2)17-6-7-18-16-13-21(25)20-12-15(24)8-10-23(20,4)19(16)9-11-22(17,18)3/h5,14-20,24H,1,6-13H2,2-4H3/t14-,15-,16+,17-,18+,19+,20-,22-,23-/m1/s1
• InChIKey: GQPXPLNWQRGXOX-ICPVEGAVSA-N
• XLogP: 5.01
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.54
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'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

The IUPAC name of (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 10472702) is (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

The canonical SMILES for (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

The InChIKey is GQPXPLNWQRGXOX-ICPVEGAVSA-N. The full InChI is InChI=1S/C23H36O2/c1-5-14(2)17-6-7-18-16-13-21(25)20-12-15(24)8-10-23(20,4)19(16)9-11-22(17,18)3/h5,14-20,24H,1,6-13H2,2-4H3/t14-,15-,16+,17-,18+,19+,20-,22-,23-/m1/s1.

What are the key properties of (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 344.54 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 10472702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).