1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid

C32H36FNO3 — CID 158871763

About 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid

1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid (PubChem CID 158871763) has the molecular formula C32H36FNO3 and a molecular weight of 501.64 g/mol. Its IUPAC name is 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid
• PubChem CID: 158871763
• Molecular Formula: C32H36FNO3
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.27
• IUPAC Name: 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid
• SMILES: C[C@]12CC[C@@H]3c4ccc(C(=O)CCC5(C(=O)O)CCCC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
• InChI: InChI=1S/C32H36FNO3/c1-31-14-10-25-24-6-5-21(29(35)11-15-32(30(36)37)12-2-3-13-32)16-20(24)4-7-26(25)28(31)9-8-27(31)22-17-23(33)19-34-18-22/h5-6,8,16-19,25-26,28H,2-4,7,9-15H2,1H3,(H,36,37)/t25-,26-,28+,31-/m1/s1
• InChIKey: JBXXBWVAMZCHCY-ZTFIUFKHSA-N
• XLogP: 7.38
• TPSA: 67.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid (CID 158871763) is 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid is C[C@]12CC[C@@H]3c4ccc(C(=O)CCC5(C(=O)O)CCCC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.

What is the InChIKey of 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid?

The InChIKey is JBXXBWVAMZCHCY-ZTFIUFKHSA-N. The full InChI is InChI=1S/C32H36FNO3/c1-31-14-10-25-24-6-5-21(29(35)11-15-32(30(36)37)12-2-3-13-32)16-20(24)4-7-26(25)28(31)9-8-27(31)22-17-23(33)19-34-18-22/h5-6,8,16-19,25-26,28H,2-4,7,9-15H2,1H3,(H,36,37)/t25-,26-,28+,31-/m1/s1.

What are the key properties of 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid?

1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid has a molecular weight of 501.64 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 158871763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).