(8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

C26H32FNO2 — CID 68975826

About (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

(8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 68975826) has the molecular formula C26H32FNO2 and a molecular weight of 409.55 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 68975826
• Molecular Formula: C26H32FNO2
• Molecular Weight: 409.55 g/mol
• Exact Mass: 409.24
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C26H32FNO2/c1-25-12-10-19(29)14-16(25)6-7-20-21-8-9-23(26(21,2)13-11-22(20)25)24(30)28-18-5-3-4-17(27)15-18/h3-5,14-15,20-23H,6-13H2,1-2H3,(H,28,30)/t20-,21-,22-,23+,25-,26-/m0/s1
• InChIKey: ZLJPNQRPJHWILA-PDVSWFIFSA-N
• XLogP: 5.91
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.55
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 68975826) is (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.

What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cccc(F)c1.

What is the InChIKey of (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is ZLJPNQRPJHWILA-PDVSWFIFSA-N. The full InChI is InChI=1S/C26H32FNO2/c1-25-12-10-19(29)14-16(25)6-7-20-21-8-9-23(26(21,2)13-11-22(20)25)24(30)28-18-5-3-4-17(27)15-18/h3-5,14-15,20-23H,6-13H2,1-2H3,(H,28,30)/t20-,21-,22-,23+,25-,26-/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?

(8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 68975826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).