N-decyl-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]heptanamide

C37H65NO3 — CID 10918848

About N-decyl-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]heptanamide

N-decyl-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]heptanamide (PubChem CID 10918848) has the molecular formula C37H65NO3 and a molecular weight of 571.93 g/mol. Its IUPAC name is N-decyl-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]heptanamide.

Molecular Properties

• Compound Name: N-decyl-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]heptanamide
• PubChem CID: 10918848
• Molecular Formula: C37H65NO3
• Molecular Weight: 571.93 g/mol
• Exact Mass: 571.50
• IUPAC Name: N-decyl-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]heptanamide
• SMILES: CCCCCCCCCCN(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)CCCCCC
• InChI: InChI=1S/C37H65NO3/c1-5-7-9-11-12-13-14-16-26-38(34(40)17-15-10-8-6-2)28-37(41)25-24-35(3)29(27-37)18-19-30-31-20-21-33(39)36(31,4)23-22-32(30)35/h29-32,41H,5-28H2,1-4H3/t29-,30-,31-,32-,35-,36-,37+/m0/s1
• InChIKey: GFIKWWJYCDPXKL-GQSQZBBVSA-N
• XLogP: 9.27
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.93
LogP ≤ 5	9.27
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-decyl-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]heptanamide?

The IUPAC name of N-decyl-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]heptanamide (CID 10918848) is N-decyl-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]heptanamide.

What is the SMILES notation for N-decyl-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]heptanamide?

The canonical SMILES for N-decyl-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]heptanamide is CCCCCCCCCCN(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)CCCCCC.

What is the InChIKey of N-decyl-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]heptanamide?

The InChIKey is GFIKWWJYCDPXKL-GQSQZBBVSA-N. The full InChI is InChI=1S/C37H65NO3/c1-5-7-9-11-12-13-14-16-26-38(34(40)17-15-10-8-6-2)28-37(41)25-24-35(3)29(27-37)18-19-30-31-20-21-33(39)36(31,4)23-22-32(30)35/h29-32,41H,5-28H2,1-4H3/t29-,30-,31-,32-,35-,36-,37+/m0/s1.

What are the key properties of N-decyl-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]heptanamide?

N-decyl-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]heptanamide has a molecular weight of 571.93 g/mol, XLogP of 9.27, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-decyl-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]heptanamide is sourced from PubChem (CID 10918848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).