(8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C29H36O3 — CID 53497256

About (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 53497256) has the molecular formula C29H36O3 and a molecular weight of 432.60 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 53497256
• Molecular Formula: C29H36O3
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.27
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC1([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1C(=O)c1ccccc1
• InChI: InChI=1S/C29H36O3/c1-27-15-13-20(30)17-19(27)9-10-21-22-11-12-24(28(22,2)16-14-23(21)27)29(3)26(32-29)25(31)18-7-5-4-6-8-18/h4-8,17,21-24,26H,9-16H2,1-3H3/t21-,22-,23-,24-,26?,27-,28-,29?/m0/s1
• InChIKey: UEXGMPWOBGMIAC-GZFPKUOWSA-N
• XLogP: 6.17
• TPSA: 46.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 53497256) is (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC1([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1C(=O)c1ccccc1.

What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is UEXGMPWOBGMIAC-GZFPKUOWSA-N. The full InChI is InChI=1S/C29H36O3/c1-27-15-13-20(30)17-19(27)9-10-21-22-11-12-24(28(22,2)16-14-23(21)27)29(3)26(32-29)25(31)18-7-5-4-6-8-18/h4-8,17,21-24,26H,9-16H2,1-3H3/t21-,22-,23-,24-,26?,27-,28-,29?/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

(8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 432.60 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 53497256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).