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

C29H48O4 — CID 141127697

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

(2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 141127697) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is (2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• PubChem CID: 141127697
• Molecular Formula: C29H48O4
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.36
• IUPAC Name: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• SMILES: CC[C@@H](C(C)C)[C@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H48O4/c1-7-17(15(2)3)27-26(33-27)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-32H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26-,27+,28+,29+/m0/s1
• InChIKey: SPRSGCHHICWFKH-ZBAYEZOFSA-N
• XLogP: 5.24
• TPSA: 70.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 141127697) is (2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-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 (2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

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

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

The InChIKey is SPRSGCHHICWFKH-ZBAYEZOFSA-N. The full InChI is InChI=1S/C29H48O4/c1-7-17(15(2)3)27-26(33-27)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-32H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26-,27+,28+,29+/m0/s1.

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

(2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 460.70 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 141127697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).