N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide

C33H55NO3 — CID 10907388

About N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide

N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide (PubChem CID 10907388) has the molecular formula C33H55NO3 and a molecular weight of 513.81 g/mol. Its IUPAC name is N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide
• PubChem CID: 10907388
• Molecular Formula: C33H55NO3
• Molecular Weight: 513.81 g/mol
• Exact Mass: 513.42
• IUPAC Name: N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide
• SMILES: CCCCCCCCCN(C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)C(=O)C1CC1
• InChI: InChI=1S/C33H55NO3/c1-4-5-6-7-8-9-10-21-34(30(36)24-11-12-24)23-33(37)20-19-31(2)25(22-33)13-14-26-27-15-16-29(35)32(27,3)18-17-28(26)31/h24-28,37H,4-23H2,1-3H3/t25-,26-,27-,28-,31-,32-,33+/m0/s1
• InChIKey: GDXZGVWFHWLBLG-ZJHSDCFHSA-N
• XLogP: 7.32
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.81
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide?

The IUPAC name of N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide (CID 10907388) is N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide.

What is the SMILES notation for N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide?

The canonical SMILES for N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide is CCCCCCCCCN(C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)C(=O)C1CC1.

What is the InChIKey of N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide?

The InChIKey is GDXZGVWFHWLBLG-ZJHSDCFHSA-N. The full InChI is InChI=1S/C33H55NO3/c1-4-5-6-7-8-9-10-21-34(30(36)24-11-12-24)23-33(37)20-19-31(2)25(22-33)13-14-26-27-15-16-29(35)32(27,3)18-17-28(26)31/h24-28,37H,4-23H2,1-3H3/t25-,26-,27-,28-,31-,32-,33+/m0/s1.

What are the key properties of N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide?

N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide has a molecular weight of 513.81 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide is sourced from PubChem (CID 10907388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).