[(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate

C31H47NO3 — CID 135639135

About [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate

[(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate (PubChem CID 135639135) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate.

Molecular Properties

• Compound Name: [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate
• PubChem CID: 135639135
• Molecular Formula: C31H47NO3
• Molecular Weight: 481.72 g/mol
• Exact Mass: 481.36
• IUPAC Name: [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate
• SMILES: CC(=O)C1=CCC2C3CC=C4CC(OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C31H47NO3/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32/h7,9,23-24,26-27H,6,8,10-20H2,1-5H3/t23?,24?,26?,27?,30-,31+/m0/s1
• InChIKey: XRKFVYSOSJXHRG-MWJFHSLWSA-N
• XLogP: 6.50
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.72
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate?

The IUPAC name of [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate (CID 135639135) is [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate.

What is the SMILES notation for [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate?

The canonical SMILES for [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate is CC(=O)C1=CCC2C3CC=C4CC(OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate?

The InChIKey is XRKFVYSOSJXHRG-MWJFHSLWSA-N. The full InChI is InChI=1S/C31H47NO3/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32/h7,9,23-24,26-27H,6,8,10-20H2,1-5H3/t23?,24?,26?,27?,30-,31+/m0/s1.

What are the key properties of [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate?

[(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate has a molecular weight of 481.72 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate is sourced from PubChem (CID 135639135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).