N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide

C31H49NO3 — CID 10458007

About N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide

N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide (PubChem CID 10458007) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide.

Molecular Properties

• Compound Name: N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide
• PubChem CID: 10458007
• Molecular Formula: C31H49NO3
• Molecular Weight: 483.74 g/mol
• Exact Mass: 483.37
• IUPAC Name: N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide
• SMILES: CCCCN(C)C(=O)CCCCCCC[C@H]1C[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12
• InChI: InChI=1S/C31H49NO3/c1-4-5-19-32(3)29(35)12-10-8-6-7-9-11-23-21-28(34)31(2)18-17-26-25-16-14-24(33)20-22(25)13-15-27(26)30(23)31/h14,16,20,23,26-28,30,33-34H,4-13,15,17-19,21H2,1-3H3/t23-,26+,27+,28-,30-,31+/m0/s1
• InChIKey: MMYQCEGQDICRNQ-YRMALKRESA-N
• XLogP: 6.82
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.74
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
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-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide?

The IUPAC name of N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide (CID 10458007) is N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide.

What is the SMILES notation for N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide?

The canonical SMILES for N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide is CCCCN(C)C(=O)CCCCCCC[C@H]1C[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12.

What is the InChIKey of N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide?

The InChIKey is MMYQCEGQDICRNQ-YRMALKRESA-N. The full InChI is InChI=1S/C31H49NO3/c1-4-5-19-32(3)29(35)12-10-8-6-7-9-11-23-21-28(34)31(2)18-17-26-25-16-14-24(33)20-22(25)13-15-27(26)30(23)31/h14,16,20,23,26-28,30,33-34H,4-13,15,17-19,21H2,1-3H3/t23-,26+,27+,28-,30-,31+/m0/s1.

What are the key properties of N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide?

N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide has a molecular weight of 483.74 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide is sourced from PubChem (CID 10458007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).