4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid

C35H52F4O6S2 — CID 89330920

About 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 89330920) has the molecular formula C35H52F4O6S2 and a molecular weight of 708.92 g/mol. Its IUPAC name is 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 89330920
• Molecular Formula: C35H52F4O6S2
• Molecular Weight: 708.92 g/mol
• Exact Mass: 708.31
• IUPAC Name: 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4C[C@@H](OCCS(=O)(=O)c5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C35H52F4O6S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(13-15-34(22,4)27(24)14-16-35(25,26)5)45-17-18-46(40,41)32-28(36)30(38)33(47(42,43)44)31(39)29(32)37/h20-27H,6-19H2,1-5H3,(H,42,43,44)/t21?,22?,23-,24?,25?,26?,27?,34-,35+/m0/s1
• InChIKey: ORSLCEREQSCNCC-MDBAZJBNSA-N
• XLogP: 8.77
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.92
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The IUPAC name of 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 89330920) is 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid.

What is the SMILES notation for 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The canonical SMILES for 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid is CC(C)CCCC(C)C1CCC2C3CCC4C[C@@H](OCCS(=O)(=O)c5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is ORSLCEREQSCNCC-MDBAZJBNSA-N. The full InChI is InChI=1S/C35H52F4O6S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(13-15-34(22,4)27(24)14-16-35(25,26)5)45-17-18-46(40,41)32-28(36)30(38)33(47(42,43)44)31(39)29(32)37/h20-27H,6-19H2,1-5H3,(H,42,43,44)/t21?,22?,23-,24?,25?,26?,27?,34-,35+/m0/s1.

What are the key properties of 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?

4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 708.92 g/mol, XLogP of 8.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfonyl]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 89330920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).