[(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate

C39H53F5N2O5S — CID 176870920

About [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate

[(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate (PubChem CID 176870920) has the molecular formula C39H53F5N2O5S and a molecular weight of 756.92 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate
• PubChem CID: 176870920
• Molecular Formula: C39H53F5N2O5S
• Molecular Weight: 756.92 g/mol
• Exact Mass: 756.36
• IUPAC Name: [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate
• SMILES: CCc1cc2c(cc1OC(=O)N1CCC(N3CCCCC3=O)CC1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C39H53F5N2O5S/c1-3-25-23-30-27(24-32(25)51-36(49)45-18-13-28(14-19-45)46-17-5-4-9-34(46)48)22-26(35-29(30)12-16-37(2)31(35)10-11-33(37)47)8-6-20-52(50)21-7-15-38(40,41)39(42,43)44/h23-24,26,28-29,31,35H,3-22H2,1-2H3/t26-,29-,31+,35-,37+,52?/m1/s1
• InChIKey: FBQVZIBGNGLNFX-NNYVRIJTSA-N
• XLogP: 8.38
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.92
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
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 [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate?

The IUPAC name of [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate (CID 176870920) is [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate is CCc1cc2c(cc1OC(=O)N1CCC(N3CCCCC3=O)CC1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate?

The InChIKey is FBQVZIBGNGLNFX-NNYVRIJTSA-N. The full InChI is InChI=1S/C39H53F5N2O5S/c1-3-25-23-30-27(24-32(25)51-36(49)45-18-13-28(14-19-45)46-17-5-4-9-34(46)48)22-26(35-29(30)12-16-37(2)31(35)10-11-33(37)47)8-6-20-52(50)21-7-15-38(40,41)39(42,43)44/h23-24,26,28-29,31,35H,3-22H2,1-2H3/t26-,29-,31+,35-,37+,52?/m1/s1.

What are the key properties of [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate?

[(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate has a molecular weight of 756.92 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-(2-oxopiperidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 176870920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).