(7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene

C32H46F6O5S2 — CID 138701702

About (7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene

(7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene (PubChem CID 138701702) has the molecular formula C32H46F6O5S2 and a molecular weight of 688.84 g/mol. Its IUPAC name is (7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene.

Molecular Properties

• Compound Name: (7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene
• PubChem CID: 138701702
• Molecular Formula: C32H46F6O5S2
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.27
• IUPAC Name: (7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene
• SMILES: C[C@@]12CC[C@@H]3c4ccc(OS(=O)(=O)F)cc4CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CCC2O
• InChI: InChI=1S/C32H46F6O5S2/c1-30-17-15-26-25-12-11-24(43-45(38,41)42)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-44(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,39H,2-10,13-20H2,1H3/t22?,26-,27+,28?,29?,30-,44?/m1/s1
• InChIKey: UMVYXYVBFKDWGZ-UNJXKSFTSA-N
• XLogP: 8.57
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene?

The IUPAC name of (7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene (CID 138701702) is (7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene.

What is the SMILES notation for (7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene?

The canonical SMILES for (7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene is C[C@@]12CC[C@@H]3c4ccc(OS(=O)(=O)F)cc4CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CCC2O.

What is the InChIKey of (7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene?

The InChIKey is UMVYXYVBFKDWGZ-UNJXKSFTSA-N. The full InChI is InChI=1S/C32H46F6O5S2/c1-30-17-15-26-25-12-11-24(43-45(38,41)42)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-44(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,39H,2-10,13-20H2,1H3/t22?,26-,27+,28?,29?,30-,44?/m1/s1.

What are the key properties of (7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene?

(7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene has a molecular weight of 688.84 g/mol, XLogP of 8.57, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S,13R,14S)-3-fluorosulfonyloxy-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]phenanthrene is sourced from PubChem (CID 138701702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).