(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

C29H35FN2O — CID 118687260

About (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 118687260) has the molecular formula C29H35FN2O and a molecular weight of 446.61 g/mol. Its IUPAC name is (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

• Compound Name: (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
• PubChem CID: 118687260
• Molecular Formula: C29H35FN2O
• Molecular Weight: 446.61 g/mol
• Exact Mass: 446.27
• IUPAC Name: (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
• SMILES: CCC(CC)NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
• InChI: InChI=1S/C29H35FN2O/c1-4-22(5-2)32-28(33)19-7-8-23-18(14-19)6-9-25-24(23)12-13-29(3)26(10-11-27(25)29)20-15-21(30)17-31-16-20/h7-8,10,14-17,22,24-25,27H,4-6,9,11-13H2,1-3H3,(H,32,33)/t24-,25-,27+,29-/m1/s1
• InChIKey: LCOWUGZRYXVCFK-MCXWQWDOSA-N
• XLogP: 6.69
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.61
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?

The IUPAC name of (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (CID 118687260) is (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.

What is the SMILES notation for (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?

The canonical SMILES for (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is CCC(CC)NC(=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 (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?

The InChIKey is LCOWUGZRYXVCFK-MCXWQWDOSA-N. The full InChI is InChI=1S/C29H35FN2O/c1-4-22(5-2)32-28(33)19-7-8-23-18(14-19)6-9-25-24(23)12-13-29(3)26(10-11-27(25)29)20-15-21(30)17-31-16-20/h7-8,10,14-17,22,24-25,27H,4-6,9,11-13H2,1-3H3,(H,32,33)/t24-,25-,27+,29-/m1/s1.

What are the key properties of (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?

(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 446.61 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 118687260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).