[(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

C28H38F5NO5S — CID 11422006

About [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

[(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (PubChem CID 11422006) has the molecular formula C28H38F5NO5S and a molecular weight of 595.67 g/mol. Its IUPAC name is [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.

Molecular Properties

• Compound Name: [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
• PubChem CID: 11422006
• Molecular Formula: C28H38F5NO5S
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.24
• IUPAC Name: [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
• SMILES: C=CC12CCc3cc(NS(=O)(=O)O)ccc3C1[C@@H](CCCCC[C@@H](O)C(F)(F)C(F)(F)F)C[C@@]1(C)C2CC[C@@H]1O
• InChI: InChI=1S/C28H38F5NO5S/c1-3-26-14-13-17-15-19(34-40(37,38)39)9-10-20(17)24(26)18(16-25(2)21(26)11-12-22(25)35)7-5-4-6-8-23(36)27(29,30)28(31,32)33/h3,9-10,15,18,21-24,34-36H,1,4-8,11-14,16H2,2H3,(H,37,38,39)/t18-,21?,22-,23+,24?,25-,26?/m0/s1
• InChIKey: GSYDSTUABSTFEJ-KOPLJQKRSA-N
• XLogP: 6.41
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?

The IUPAC name of [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (CID 11422006) is [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.

What is the SMILES notation for [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?

The canonical SMILES for [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is C=CC12CCc3cc(NS(=O)(=O)O)ccc3C1[C@@H](CCCCC[C@@H](O)C(F)(F)C(F)(F)F)C[C@@]1(C)C2CC[C@@H]1O.

What is the InChIKey of [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?

The InChIKey is GSYDSTUABSTFEJ-KOPLJQKRSA-N. The full InChI is InChI=1S/C28H38F5NO5S/c1-3-26-14-13-17-15-19(34-40(37,38)39)9-10-20(17)24(26)18(16-25(2)21(26)11-12-22(25)35)7-5-4-6-8-23(36)27(29,30)28(31,32)33/h3,9-10,15,18,21-24,34-36H,1,4-8,11-14,16H2,2H3,(H,37,38,39)/t18-,21?,22-,23+,24?,25-,26?/m0/s1.

What are the key properties of [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?

[(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid has a molecular weight of 595.67 g/mol, XLogP of 6.41, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(11S,13S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-[(6R)-7,7,8,8,8-pentafluoro-6-hydroxyoctyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is sourced from PubChem (CID 11422006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).