[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate

C29H38F7NO4S — CID 142774665

About [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate

[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate (PubChem CID 142774665) has the molecular formula C29H38F7NO4S and a molecular weight of 629.68 g/mol. Its IUPAC name is [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate.

Molecular Properties

• Compound Name: [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate
• PubChem CID: 142774665
• Molecular Formula: C29H38F7NO4S
• Molecular Weight: 629.68 g/mol
• Exact Mass: 629.24
• IUPAC Name: [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate
• SMILES: C=C[C@@]12CCc3cc(NS(=O)(=O)OCCCCC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@H]1CC[C@]1(C)CCC[C@H]12
• InChI: InChI=1S/C29H38F7NO4S/c1-3-26-16-12-19-18-20(10-11-21(19)22(26)13-15-25(2)14-7-8-23(25)26)37-42(39,40)41-17-6-4-5-9-24(38)27(30,31)28(32,33)29(34,35)36/h3,10-11,18,22-24,37-38H,1,4-9,12-17H2,2H3/t22-,23-,24-,25+,26-/m1/s1
• InChIKey: QGCURASDGZMULU-LFEPYJTBSA-N
• XLogP: 7.92
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate?

The IUPAC name of [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate (CID 142774665) is [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate.

What is the SMILES notation for [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate?

The canonical SMILES for [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate is C=C[C@@]12CCc3cc(NS(=O)(=O)OCCCCC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@H]1CC[C@]1(C)CCC[C@H]12.

What is the InChIKey of [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate?

The InChIKey is QGCURASDGZMULU-LFEPYJTBSA-N. The full InChI is InChI=1S/C29H38F7NO4S/c1-3-26-16-12-19-18-20(10-11-21(19)22(26)13-15-25(2)14-7-8-23(25)26)37-42(39,40)41-17-6-4-5-9-24(38)27(30,31)28(32,33)29(34,35)36/h3,10-11,18,22-24,37-38H,1,4-9,12-17H2,2H3/t22-,23-,24-,25+,26-/m1/s1.

What are the key properties of [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate?

[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate has a molecular weight of 629.68 g/mol, XLogP of 7.92, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl] N-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamate is sourced from PubChem (CID 142774665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).