[(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate

C36H50F5N3O5S — CID 176870910

About [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate

[(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate (PubChem CID 176870910) has the molecular formula C36H50F5N3O5S and a molecular weight of 731.87 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
• PubChem CID: 176870910
• Molecular Formula: C36H50F5N3O5S
• Molecular Weight: 731.87 g/mol
• Exact Mass: 731.34
• IUPAC Name: [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
• SMILES: C[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCC(N6CCCC6=O)CC5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CCC2NO
• InChI: InChI=1S/C36H50F5N3O5S/c1-34-15-11-28-27-8-7-26(49-33(46)43-17-12-25(13-18-43)44-16-2-6-31(44)45)22-24(27)21-23(32(28)29(34)9-10-30(34)42-47)5-3-19-50(48)20-4-14-35(37,38)36(39,40)41/h7-8,22-23,25,28-30,32,42,47H,2-6,9-21H2,1H3/t23-,28-,29+,30?,32-,34+,50?/m1/s1
• InChIKey: CAEJRBDFIVINND-WWWPMHBZSA-N
• XLogP: 7.21
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.87
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?

The IUPAC name of [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate (CID 176870910) is [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate.

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

The canonical SMILES for [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate is C[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCC(N6CCCC6=O)CC5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CCC2NO.

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

The InChIKey is CAEJRBDFIVINND-WWWPMHBZSA-N. The full InChI is InChI=1S/C36H50F5N3O5S/c1-34-15-11-28-27-8-7-26(49-33(46)43-17-12-25(13-18-43)44-16-2-6-31(44)45)22-24(27)21-23(32(28)29(34)9-10-30(34)42-47)5-3-19-50(48)20-4-14-35(37,38)36(39,40)41/h7-8,22-23,25,28-30,32,42,47H,2-6,9-21H2,1H3/t23-,28-,29+,30?,32-,34+,50?/m1/s1.

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

[(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate has a molecular weight of 731.87 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,13S,14S)-17-(hydroxyamino)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 176870910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).