[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate

C31H51NO5 — CID 167627717

About [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate (PubChem CID 167627717) has the molecular formula C31H51NO5 and a molecular weight of 517.75 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate.

Molecular Properties

• Compound Name: [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
• PubChem CID: 167627717
• Molecular Formula: C31H51NO5
• Molecular Weight: 517.75 g/mol
• Exact Mass: 517.38
• IUPAC Name: [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)[C@@H](CC(=O)[C@@H](N)CO)CC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H51NO5/c1-18(2)14-20(15-28(35)27(32)17-33)29(36)37-22-10-12-30(4)21(16-22)6-7-23-25-9-8-24(19(3)34)31(25,5)13-11-26(23)30/h18,20-27,33H,6-17,32H2,1-5H3/t20-,21+,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1
• InChIKey: JPXOJDIHTKIUOS-UAIZRSFGSA-N
• XLogP: 5.09
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.75
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

The IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate (CID 167627717) is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate.

What is the SMILES notation for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

The canonical SMILES for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)[C@@H](CC(=O)[C@@H](N)CO)CC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

The InChIKey is JPXOJDIHTKIUOS-UAIZRSFGSA-N. The full InChI is InChI=1S/C31H51NO5/c1-18(2)14-20(15-28(35)27(32)17-33)29(36)37-22-10-12-30(4)21(16-22)6-7-23-25-9-8-24(19(3)34)31(25,5)13-11-26(23)30/h18,20-27,33H,6-17,32H2,1-5H3/t20-,21+,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1.

What are the key properties of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate?

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate has a molecular weight of 517.75 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate is sourced from PubChem (CID 167627717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).