methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate

C32H39NO5 — CID 163621049

About methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate

methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate (PubChem CID 163621049) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate
• PubChem CID: 163621049
• Molecular Formula: C32H39NO5
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.28
• IUPAC Name: methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C(=O)c2ccc(C3C[C@]4(C)C(O)CC[C@H]4C4CCC5=CC(=O)CCC5=C34)cc2)CC1
• InChI: InChI=1S/C32H39NO5/c1-32-18-26(19-3-5-20(6-4-19)30(36)33-15-13-21(14-16-33)31(37)38-2)29-24-10-8-23(34)17-22(24)7-9-25(29)27(32)11-12-28(32)35/h3-6,17,21,25-28,35H,7-16,18H2,1-2H3/t25?,26?,27-,28?,32-/m0/s1
• InChIKey: HODBAKLAZWRQHR-USDWHLEUSA-N
• XLogP: 4.97
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate (CID 163621049) is methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(C3C[C@]4(C)C(O)CC[C@H]4C4CCC5=CC(=O)CCC5=C34)cc2)CC1.

What is the InChIKey of methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate?

The InChIKey is HODBAKLAZWRQHR-USDWHLEUSA-N. The full InChI is InChI=1S/C32H39NO5/c1-32-18-26(19-3-5-20(6-4-19)30(36)33-15-13-21(14-16-33)31(37)38-2)29-24-10-8-23(34)17-22(24)7-9-25(29)27(32)11-12-28(32)35/h3-6,17,21,25-28,35H,7-16,18H2,1-2H3/t25?,26?,27-,28?,32-/m0/s1.

What are the key properties of methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate?

methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate has a molecular weight of 517.67 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[(13S,14S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 163621049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).