[(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate

C36H48F6N2O4S — CID 176870712

About [(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate

[(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate (PubChem CID 176870712) has the molecular formula C36H48F6N2O4S and a molecular weight of 718.84 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 176870712
• Molecular Formula: C36H48F6N2O4S
• Molecular Weight: 718.84 g/mol
• Exact Mass: 718.32
• IUPAC Name: [(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate
• SMILES: C[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCC(N6CCCC6)CC5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC(F)C2=O
• InChI: InChI=1S/C36H48F6N2O4S/c1-34-13-9-28-27-8-7-26(48-33(46)44-16-10-25(11-17-44)43-14-2-3-15-43)21-24(27)20-23(31(28)29(34)22-30(37)32(34)45)6-4-18-49(47)19-5-12-35(38,39)36(40,41)42/h7-8,21,23,25,28-31H,2-6,9-20,22H2,1H3/t23-,28-,29+,30?,31-,34+,49?/m1/s1
• InChIKey: GRNJISXQQMGZLS-UAPBFJRRSA-N
• XLogP: 7.85
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.84
LogP ≤ 5	7.85
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)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate (CID 176870712) is [(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate is C[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCC(N6CCCC6)CC5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC(F)C2=O.

What is the InChIKey of [(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate?

The InChIKey is GRNJISXQQMGZLS-UAPBFJRRSA-N. The full InChI is InChI=1S/C36H48F6N2O4S/c1-34-13-9-28-27-8-7-26(48-33(46)44-16-10-25(11-17-44)43-14-2-3-15-43)21-24(27)20-23(31(28)29(34)22-30(37)32(34)45)6-4-18-49(47)19-5-12-35(38,39)36(40,41)42/h7-8,21,23,25,28-31H,2-6,9-20,22H2,1H3/t23-,28-,29+,30?,31-,34+,49?/m1/s1.

What are the key properties of [(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate?

[(7R,8R,9S,13S,14S)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate has a molecular weight of 718.84 g/mol, XLogP of 7.85, 10 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)-16-fluoro-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-pyrrolidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 176870712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).