N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide

C29H41NO3 — CID 143047614

About N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide

N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide (PubChem CID 143047614) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
• PubChem CID: 143047614
• Molecular Formula: C29H41NO3
• Molecular Weight: 451.65 g/mol
• Exact Mass: 451.31
• IUPAC Name: N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
• SMILES: COc1ccc2c(c1)CCC1[C@@H]3C(CCC(=O)N(C)C4CCCCC4)CC(=O)C3(C)CC[C@H]21
• InChI: InChI=1S/C29H41NO3/c1-29-16-15-24-23-13-11-22(33-3)17-19(23)9-12-25(24)28(29)20(18-26(29)31)10-14-27(32)30(2)21-7-5-4-6-8-21/h11,13,17,20-21,24-25,28H,4-10,12,14-16,18H2,1-3H3/t20?,24-,25?,28+,29?/m1/s1
• InChIKey: ICGNGQQYGHOLAD-RGQVSHQHSA-N
• XLogP: 5.92
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.65
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide (CID 143047614) is N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide.

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

The canonical SMILES for N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide is COc1ccc2c(c1)CCC1[C@@H]3C(CCC(=O)N(C)C4CCCCC4)CC(=O)C3(C)CC[C@H]21.

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

The InChIKey is ICGNGQQYGHOLAD-RGQVSHQHSA-N. The full InChI is InChI=1S/C29H41NO3/c1-29-16-15-24-23-13-11-22(33-3)17-19(23)9-12-25(24)28(29)20(18-26(29)31)10-14-27(32)30(2)21-7-5-4-6-8-21/h11,13,17,20-21,24-25,28H,4-10,12,14-16,18H2,1-3H3/t20?,24-,25?,28+,29?/m1/s1.

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

N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide has a molecular weight of 451.65 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide is sourced from PubChem (CID 143047614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).