[(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-(dimethylamino)piperidine-1-carboxylate

C36H51F5N2O4S — CID 176870734

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-(dimethylamino)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-(dimethylamino)piperidine-1-carboxylate (PubChem CID 176870734) has the molecular formula C36H51F5N2O4S and a molecular weight of 702.87 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-(dimethylamino)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-(dimethylamino)piperidine-1-carboxylate
• PubChem CID: 176870734
• Molecular Formula: C36H51F5N2O4S
• Molecular Weight: 702.87 g/mol
• Exact Mass: 702.35
• 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-(dimethylamino)piperidine-1-carboxylate
• SMILES: CCc1cc2c(cc1OC(=O)N1CCC(N(C)C)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/C36H51F5N2O4S/c1-5-23-21-28-25(22-30(23)47-33(45)43-16-12-26(13-17-43)42(3)4)20-24(32-27(28)11-15-34(2)29(32)9-10-31(34)44)8-6-18-48(46)19-7-14-35(37,38)36(39,40)41/h21-22,24,26-27,29,32H,5-20H2,1-4H3/t24-,27-,29+,32-,34+,48?/m1/s1
• InChIKey: LFYIACOSRFRHRY-NYZNDKPBSA-N
• XLogP: 7.93
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.87
LogP ≤ 5	7.93
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-(dimethylamino)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-(dimethylamino)piperidine-1-carboxylate (CID 176870734) 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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)piperidine-1-carboxylate is CCc1cc2c(cc1OC(=O)N1CCC(N(C)C)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-(dimethylamino)piperidine-1-carboxylate?

The InChIKey is LFYIACOSRFRHRY-NYZNDKPBSA-N. The full InChI is InChI=1S/C36H51F5N2O4S/c1-5-23-21-28-25(22-30(23)47-33(45)43-16-12-26(13-17-43)42(3)4)20-24(32-27(28)11-15-34(2)29(32)9-10-31(34)44)8-6-18-48(46)19-7-14-35(37,38)36(39,40)41/h21-22,24,26-27,29,32H,5-20H2,1-4H3/t24-,27-,29+,32-,34+,48?/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-(dimethylamino)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-(dimethylamino)piperidine-1-carboxylate has a molecular weight of 702.87 g/mol, XLogP of 7.93, 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-(dimethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 176870734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).