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

C25H36FNO4 — CID 15607935

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

N-butyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 15607935) has the molecular formula C25H36FNO4 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-butyl-9-fluoro-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: N-butyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 15607935
• Molecular Formula: C25H36FNO4
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.26
• IUPAC Name: N-butyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: CCCCNC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
• InChI: InChI=1S/C25H36FNO4/c1-5-6-11-27-21(30)25(31)15(2)12-19-18-8-7-16-13-17(28)9-10-22(16,3)24(18,26)20(29)14-23(19,25)4/h9-10,13,15,18-20,29,31H,5-8,11-12,14H2,1-4H3,(H,27,30)
• InChIKey: MICKNHUPLQXEJP-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	3.25
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 N-butyl-9-fluoro-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 N-butyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 15607935) is N-butyl-9-fluoro-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 N-butyl-9-fluoro-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 N-butyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is CCCCNC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C.

What is the InChIKey of N-butyl-9-fluoro-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 MICKNHUPLQXEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FNO4/c1-5-6-11-27-21(30)25(31)15(2)12-19-18-8-7-16-13-17(28)9-10-22(16,3)24(18,26)20(29)14-23(19,25)4/h9-10,13,15,18-20,29,31H,5-8,11-12,14H2,1-4H3,(H,27,30).

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

N-butyl-9-fluoro-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 433.56 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-9-fluoro-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 15607935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).