(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C37H40F5N3O3 — CID 53346127

About (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 53346127) has the molecular formula C37H40F5N3O3 and a molecular weight of 669.74 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 53346127
• Molecular Formula: C37H40F5N3O3
• Molecular Weight: 669.74 g/mol
• Exact Mass: 669.30
• IUPAC Name: (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C[C@H](c3ccc(C(=O)N4CCN(Cc5ccncc5)CC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C37H40F5N3O3/c1-34-21-30(24-2-4-25(5-3-24)33(47)45-18-16-44(17-19-45)22-23-11-14-43-15-12-23)32-28-9-7-27(46)20-26(28)6-8-29(32)31(34)10-13-35(34,48)36(38,39)37(40,41)42/h2-5,11-12,14-15,20,29-31,48H,6-10,13,16-19,21-22H2,1H3/t29-,30+,31-,34-,35-/m0/s1
• InChIKey: NJGGGBOUIIAJQQ-WQQPUSSASA-N
• XLogP: 6.87
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.74
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 53346127) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(C(=O)N4CCN(Cc5ccncc5)CC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.

What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is NJGGGBOUIIAJQQ-WQQPUSSASA-N. The full InChI is InChI=1S/C37H40F5N3O3/c1-34-21-30(24-2-4-25(5-3-24)33(47)45-18-16-44(17-19-45)22-23-11-14-43-15-12-23)32-28-9-7-27(46)20-26(28)6-8-29(32)31(34)10-13-35(34,48)36(38,39)37(40,41)42/h2-5,11-12,14-15,20,29-31,48H,6-10,13,16-19,21-22H2,1H3/t29-,30+,31-,34-,35-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 669.74 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 53346127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).