4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid

C27H30FNO3 — CID 72946542

About 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid

4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid (PubChem CID 72946542) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid
• PubChem CID: 72946542
• Molecular Formula: C27H30FNO3
• Molecular Weight: 435.54 g/mol
• Exact Mass: 435.22
• IUPAC Name: 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid
• SMILES: C[C@]12CC[C@@H]3c4ccc(OCCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
• InChI: InChI=1S/C27H30FNO3/c1-27-11-10-22-21-7-5-20(32-12-2-3-26(30)31)14-17(21)4-6-23(22)25(27)9-8-24(27)18-13-19(28)16-29-15-18/h5,7-8,13-16,22-23,25H,2-4,6,9-12H2,1H3,(H,30,31)/t22-,23-,25+,27-/m1/s1
• InChIKey: GJMAVDIMYRDPPE-MRWFPNEWSA-N
• XLogP: 6.01
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.54
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
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 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid?

The IUPAC name of 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid (CID 72946542) is 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid.

What is the SMILES notation for 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid?

The canonical SMILES for 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid is C[C@]12CC[C@@H]3c4ccc(OCCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.

What is the InChIKey of 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid?

The InChIKey is GJMAVDIMYRDPPE-MRWFPNEWSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-27-11-10-22-21-7-5-20(32-12-2-3-26(30)31)14-17(21)4-6-23(22)25(27)9-8-24(27)18-13-19(28)16-29-15-18/h5,7-8,13-16,22-23,25H,2-4,6,9-12H2,1H3,(H,30,31)/t22-,23-,25+,27-/m1/s1.

What are the key properties of 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid?

4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid has a molecular weight of 435.54 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]butanoic acid is sourced from PubChem (CID 72946542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).