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

C33H53NO3 — CID 70447182

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

N-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide (PubChem CID 70447182) has the molecular formula C33H53NO3 and a molecular weight of 511.79 g/mol. Its IUPAC name is N-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide.

Molecular Properties

• Compound Name: N-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide
• PubChem CID: 70447182
• Molecular Formula: C33H53NO3
• Molecular Weight: 511.79 g/mol
• Exact Mass: 511.40
• IUPAC Name: N-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide
• SMILES: CCCCCC(=O)NCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12
• InChI: InChI=1S/C33H53NO3/c1-3-4-10-14-31(37)34-21-12-9-7-5-6-8-11-13-24-22-25-23-26(35)15-16-27(25)28-19-20-33(2)29(32(24)28)17-18-30(33)36/h15-16,23-24,28-30,32,35-36H,3-14,17-22H2,1-2H3,(H,34,37)/t24?,28?,29?,30-,32?,33-/m0/s1
• InChIKey: DWGDRAWZWMKGOY-NZUQVLCESA-N
• XLogP: 7.65
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.79
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
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-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide?

The IUPAC name of N-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide (CID 70447182) is N-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide.

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

The canonical SMILES for N-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide is CCCCCC(=O)NCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12.

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

The InChIKey is DWGDRAWZWMKGOY-NZUQVLCESA-N. The full InChI is InChI=1S/C33H53NO3/c1-3-4-10-14-31(37)34-21-12-9-7-5-6-8-11-13-24-22-25-23-26(35)15-16-27(25)28-19-20-33(2)29(32(24)28)17-18-30(33)36/h15-16,23-24,28-30,32,35-36H,3-14,17-22H2,1-2H3,(H,34,37)/t24?,28?,29?,30-,32?,33-/m0/s1.

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

N-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide has a molecular weight of 511.79 g/mol, XLogP of 7.65, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide is sourced from PubChem (CID 70447182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).