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

C38H39F5N2O4 — CID 53344819

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

(8S,11R,13S,14S,17S)-11-[4-(4-benzoylpiperazine-1-carbonyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 53344819) has the molecular formula C38H39F5N2O4 and a molecular weight of 682.73 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-[4-(4-benzoylpiperazine-1-carbonyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-11-[4-(4-benzoylpiperazine-1-carbonyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 53344819
• Molecular Formula: C38H39F5N2O4
• Molecular Weight: 682.73 g/mol
• Exact Mass: 682.28
• IUPAC Name: (8S,11R,13S,14S,17S)-11-[4-(4-benzoylpiperazine-1-carbonyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-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(C(=O)c5ccccc5)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/C38H39F5N2O4/c1-35-22-30(23-7-9-25(10-8-23)34(48)45-19-17-44(18-20-45)33(47)24-5-3-2-4-6-24)32-28-14-12-27(46)21-26(28)11-13-29(32)31(35)15-16-36(35,49)37(39,40)38(41,42)43/h2-10,21,29-31,49H,11-20,22H2,1H3/t29-,30+,31-,35-,36-/m0/s1
• InChIKey: XBXMBPIRHNAEHV-CGWUTTPTSA-N
• XLogP: 7.11
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.73
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (8S,11R,13S,14S,17S)-11-[4-(4-benzoylpiperazine-1-carbonyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 53344819) is (8S,11R,13S,14S,17S)-11-[4-(4-benzoylpiperazine-1-carbonyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-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)-11-[4-(4-benzoylpiperazine-1-carbonyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17S)-11-[4-(4-benzoylpiperazine-1-carbonyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-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(C(=O)c5ccccc5)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)-11-[4-(4-benzoylpiperazine-1-carbonyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is XBXMBPIRHNAEHV-CGWUTTPTSA-N. The full InChI is InChI=1S/C38H39F5N2O4/c1-35-22-30(23-7-9-25(10-8-23)34(48)45-19-17-44(18-20-45)33(47)24-5-3-2-4-6-24)32-28-14-12-27(46)21-26(28)11-13-29(32)31(35)15-16-36(35,49)37(39,40)38(41,42)43/h2-10,21,29-31,49H,11-20,22H2,1H3/t29-,30+,31-,35-,36-/m0/s1.

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

(8S,11R,13S,14S,17S)-11-[4-(4-benzoylpiperazine-1-carbonyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 682.73 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-11-[4-(4-benzoylpiperazine-1-carbonyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 53344819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).