N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide

C42H54FNO3 — CID 91138622

About N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide

N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide (PubChem CID 91138622) has the molecular formula C42H54FNO3 and a molecular weight of 639.90 g/mol. Its IUPAC name is N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide.

Molecular Properties

• Compound Name: N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide
• PubChem CID: 91138622
• Molecular Formula: C42H54FNO3
• Molecular Weight: 639.90 g/mol
• Exact Mass: 639.41
• IUPAC Name: N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide
• SMILES: C[C@]12CC(F)C3c4ccc(O)cc4CC(CCCCCN(CCCc4ccccc4)C(=O)CCCc4ccccc4)C3C1CCC2O
• InChI: InChI=1S/C42H54FNO3/c1-42-29-37(43)41-35-22-21-34(45)28-33(35)27-32(40(41)36(42)23-24-38(42)46)19-9-4-10-25-44(26-12-18-31-15-7-3-8-16-31)39(47)20-11-17-30-13-5-2-6-14-30/h2-3,5-8,13-16,21-22,28,32,36-38,40-41,45-46H,4,9-12,17-20,23-27,29H2,1H3/t32?,36?,37?,38?,40?,41?,42-/m0/s1
• InChIKey: RDFCVXLZZSVHBM-DXDRLPLISA-N
• XLogP: 8.83
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.90
LogP ≤ 5	8.83
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-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide?

The IUPAC name of N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide (CID 91138622) is N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide.

What is the SMILES notation for N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide?

The canonical SMILES for N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide is C[C@]12CC(F)C3c4ccc(O)cc4CC(CCCCCN(CCCc4ccccc4)C(=O)CCCc4ccccc4)C3C1CCC2O.

What is the InChIKey of N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide?

The InChIKey is RDFCVXLZZSVHBM-DXDRLPLISA-N. The full InChI is InChI=1S/C42H54FNO3/c1-42-29-37(43)41-35-22-21-34(45)28-33(35)27-32(40(41)36(42)23-24-38(42)46)19-9-4-10-25-44(26-12-18-31-15-7-3-8-16-31)39(47)20-11-17-30-13-5-2-6-14-30/h2-3,5-8,13-16,21-22,28,32,36-38,40-41,45-46H,4,9-12,17-20,23-27,29H2,1H3/t32?,36?,37?,38?,40?,41?,42-/m0/s1.

What are the key properties of N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide?

N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide has a molecular weight of 639.90 g/mol, XLogP of 8.83, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-4-phenyl-N-(3-phenylpropyl)butanamide is sourced from PubChem (CID 91138622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).