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

C42H61F5N2O6S — CID 175914900

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

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate (PubChem CID 175914900) has the molecular formula C42H61F5N2O6S and a molecular weight of 817.01 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate
• PubChem CID: 175914900
• Molecular Formula: C42H61F5N2O6S
• Molecular Weight: 817.01 g/mol
• Exact Mass: 816.42
• IUPAC Name: [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate
• SMILES: C[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCC(N6CCOCC6=O)CC5)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C42H61F5N2O6S/c1-40-19-15-34-33-12-11-32(55-39(52)48-20-16-31(17-21-48)49-22-23-54-28-37(49)51)27-30(33)26-29(38(34)35(40)13-14-36(40)50)10-7-5-3-2-4-6-8-24-56(53)25-9-18-41(43,44)42(45,46)47/h11-12,27,29,31,34-36,38,50H,2-10,13-26,28H2,1H3/t29-,34-,35+,36+,38-,40+,56?/m1/s1
• InChIKey: UBLAVNGYVLZOCS-YHQLWVSMSA-N
• XLogP: 8.80
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.01
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate (CID 175914900) is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate.

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

The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate is C[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCC(N6CCOCC6=O)CC5)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.

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

The InChIKey is UBLAVNGYVLZOCS-YHQLWVSMSA-N. The full InChI is InChI=1S/C42H61F5N2O6S/c1-40-19-15-34-33-12-11-32(55-39(52)48-20-16-31(17-21-48)49-22-23-54-28-37(49)51)27-30(33)26-29(38(34)35(40)13-14-36(40)50)10-7-5-3-2-4-6-8-24-56(53)25-9-18-41(43,44)42(45,46)47/h11-12,27,29,31,34-36,38,50H,2-10,13-26,28H2,1H3/t29-,34-,35+,36+,38-,40+,56?/m1/s1.

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

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate has a molecular weight of 817.01 g/mol, XLogP of 8.80, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175914900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).