[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid

C32H45F5NO7PS — CID 159603540

About [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid (PubChem CID 159603540) has the molecular formula C32H45F5NO7PS and a molecular weight of 713.74 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid.

Molecular Properties

• Compound Name: [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid
• PubChem CID: 159603540
• Molecular Formula: C32H45F5NO7PS
• Molecular Weight: 713.74 g/mol
• Exact Mass: 713.26
• IUPAC Name: [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid
• SMILES: COC(=O)[C@@H]1CCCN1P(=O)(O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C32H45F5NO7PS/c1-30-14-12-24-23-9-8-22(45-46(41,42)38-15-3-7-26(38)29(40)44-2)19-21(23)18-20(28(24)25(30)10-11-27(30)39)6-4-16-47(43)17-5-13-31(33,34)32(35,36)37/h8-9,19-20,24-28,39H,3-7,10-18H2,1-2H3,(H,41,42)/t20-,24-,25+,26+,27+,28-,30+,47?/m1/s1
• InChIKey: NSWBXJAHDGECTL-XNJVBWRCSA-N
• XLogP: 6.75
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid?

The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid (CID 159603540) is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid.

What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid?

The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid is COC(=O)[C@@H]1CCCN1P(=O)(O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.

What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid?

The InChIKey is NSWBXJAHDGECTL-XNJVBWRCSA-N. The full InChI is InChI=1S/C32H45F5NO7PS/c1-30-14-12-24-23-9-8-22(45-46(41,42)38-15-3-7-26(38)29(40)44-2)19-21(23)18-20(28(24)25(30)10-11-27(30)39)6-4-16-47(43)17-5-13-31(33,34)32(35,36)37/h8-9,19-20,24-28,39H,3-7,10-18H2,1-2H3,(H,41,42)/t20-,24-,25+,26+,27+,28-,30+,47?/m1/s1.

What are the key properties of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid?

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid has a molecular weight of 713.74 g/mol, XLogP of 6.75, 12 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,17S)-17-hydroxy-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]oxy-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]phosphinic acid is sourced from PubChem (CID 159603540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).