N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide

C40H57NO3 — CID 70447757

About N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide

N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide (PubChem CID 70447757) has the molecular formula C40H57NO3 and a molecular weight of 599.90 g/mol. Its IUPAC name is N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide.

Molecular Properties

• Compound Name: N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide
• PubChem CID: 70447757
• Molecular Formula: C40H57NO3
• Molecular Weight: 599.90 g/mol
• Exact Mass: 599.43
• IUPAC Name: N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide
• SMILES: CCCCCC(=O)NCCCCCCCC=CC1Cc2cc(OCc3ccccc3)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12
• InChI: InChI=1S/C40H57NO3/c1-3-4-11-19-38(43)41-26-15-9-7-5-6-8-14-18-31-27-32-28-33(44-29-30-16-12-10-13-17-30)20-21-34(32)35-24-25-40(2)36(39(31)35)22-23-37(40)42/h10,12-14,16-18,20-21,28,31,35-37,39,42H,3-9,11,15,19,22-27,29H2,1-2H3,(H,41,43)/t31?,35?,36?,37-,39?,40-/m0/s1
• InChIKey: PMNWBQNKEOKGNH-XMFSBXBQSA-N
• XLogP: 9.30
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.90
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide?

The IUPAC name of N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide (CID 70447757) is N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide.

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

The canonical SMILES for N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide is CCCCCC(=O)NCCCCCCCC=CC1Cc2cc(OCc3ccccc3)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12.

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

The InChIKey is PMNWBQNKEOKGNH-XMFSBXBQSA-N. The full InChI is InChI=1S/C40H57NO3/c1-3-4-11-19-38(43)41-26-15-9-7-5-6-8-14-18-31-27-32-28-33(44-29-30-16-12-10-13-17-30)20-21-34(32)35-24-25-40(2)36(39(31)35)22-23-37(40)42/h10,12-14,16-18,20-21,28,31,35-37,39,42H,3-9,11,15,19,22-27,29H2,1-2H3,(H,41,43)/t31?,35?,36?,37-,39?,40-/m0/s1.

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

N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide has a molecular weight of 599.90 g/mol, XLogP of 9.30, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(7S,13S,17S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]non-8-enyl]hexanamide is sourced from PubChem (CID 70447757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).