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]-methylamino]butanoic acid

C28H33FN2O2 — CID 130405344

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]-methylamino]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]-methylamino]butanoic acid (PubChem CID 130405344) has the molecular formula C28H33FN2O2 and a molecular weight of 448.58 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]-methylamino]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]-methylamino]butanoic acid
• PubChem CID: 130405344
• Molecular Formula: C28H33FN2O2
• Molecular Weight: 448.58 g/mol
• Exact Mass: 448.25
• 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]-methylamino]butanoic acid
• SMILES: CN(CCCC(=O)O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
• InChI: InChI=1S/C28H33FN2O2/c1-28-12-11-23-22-8-6-21(31(2)13-3-4-27(32)33)15-18(22)5-7-24(23)26(28)10-9-25(28)19-14-20(29)17-30-16-19/h6,8-9,14-17,23-24,26H,3-5,7,10-13H2,1-2H3,(H,32,33)/t23-,24-,26+,28-/m1/s1
• InChIKey: GNSLCZRDPBRMEI-WXGXSRQYSA-N
• XLogP: 6.07
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.58
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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]-methylamino]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]-methylamino]butanoic acid (CID 130405344) 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]-methylamino]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]-methylamino]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]-methylamino]butanoic acid is CN(CCCC(=O)O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12.

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]-methylamino]butanoic acid?

The InChIKey is GNSLCZRDPBRMEI-WXGXSRQYSA-N. The full InChI is InChI=1S/C28H33FN2O2/c1-28-12-11-23-22-8-6-21(31(2)13-3-4-27(32)33)15-18(22)5-7-24(23)26(28)10-9-25(28)19-14-20(29)17-30-16-19/h6,8-9,14-17,23-24,26H,3-5,7,10-13H2,1-2H3,(H,32,33)/t23-,24-,26+,28-/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]-methylamino]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]-methylamino]butanoic acid has a molecular weight of 448.58 g/mol, XLogP of 6.07, 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]-methylamino]butanoic acid is sourced from PubChem (CID 130405344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).