N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide

C30H37NO4 — CID 15950278

About N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide

N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide (PubChem CID 15950278) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
• PubChem CID: 15950278
• Molecular Formula: C30H37NO4
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.27
• IUPAC Name: N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
• SMILES: COc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)NCc4ccccc4)CC(=O)[C@@]3(C)CC[C@H]21
• InChI: InChI=1S/C30H37NO4/c1-30-14-13-22-23(12-11-20-15-25(32)26(35-2)17-24(20)22)29(30)21(16-27(30)33)9-6-10-28(34)31-18-19-7-4-3-5-8-19/h3-5,7-8,15,17,21-23,29,32H,6,9-14,16,18H2,1-2H3,(H,31,34)/t21-,22-,23+,29-,30+/m0/s1
• InChIKey: KMZQTBXAMCNYAN-SIBSHHCZSA-N
• XLogP: 5.54
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?

The IUPAC name of N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide (CID 15950278) is N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide.

What is the SMILES notation for N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?

The canonical SMILES for N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide is COc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)NCc4ccccc4)CC(=O)[C@@]3(C)CC[C@H]21.

What is the InChIKey of N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?

The InChIKey is KMZQTBXAMCNYAN-SIBSHHCZSA-N. The full InChI is InChI=1S/C30H37NO4/c1-30-14-13-22-23(12-11-20-15-25(32)26(35-2)17-24(20)22)29(30)21(16-27(30)33)9-6-10-28(34)31-18-19-7-4-3-5-8-19/h3-5,7-8,15,17,21-23,29,32H,6,9-14,16,18H2,1-2H3,(H,31,34)/t21-,22-,23+,29-,30+/m0/s1.

What are the key properties of N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?

N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide has a molecular weight of 475.63 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide is sourced from PubChem (CID 15950278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).