9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C30H37F2NO4 — CID 123606399

About 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 123606399) has the molecular formula C30H37F2NO4 and a molecular weight of 513.63 g/mol. Its IUPAC name is 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 123606399
• Molecular Formula: C30H37F2NO4
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.27
• IUPAC Name: 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)NCCCc1cccc(F)c1
• InChI: InChI=1S/C30H37F2NO4/c1-18-14-24-23-10-9-20-16-22(34)11-12-27(20,2)29(23,32)25(35)17-28(24,3)30(18,37)26(36)33-13-5-7-19-6-4-8-21(31)15-19/h4,6,8,11-12,15-16,18,23-25,35,37H,5,7,9-10,13-14,17H2,1-3H3,(H,33,36)
• InChIKey: FRNXSQZRSWQDRB-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 123606399) is 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

What is the SMILES notation for 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)NCCCc1cccc(F)c1.

What is the InChIKey of 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is FRNXSQZRSWQDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2NO4/c1-18-14-24-23-10-9-20-16-22(34)11-12-27(20,2)29(23,32)25(35)17-28(24,3)30(18,37)26(36)33-13-5-7-19-6-4-8-21(31)15-19/h4,6,8,11-12,15-16,18,23-25,35,37H,5,7,9-10,13-14,17H2,1-3H3,(H,33,36).

What are the key properties of 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 513.63 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-N-[3-(3-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 123606399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).