4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide

C39H48F5NO6S — CID 87338401

IUPAC4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C39H48F5NO6S/c1-33(2)22-50-36(51-23-33)18-15-31-32-28(14-17-35(31,46)21-36)30-16-19-37(47,38(40,41)39(42,43)44)34(30,3)20-29(32)26-8-6-24(7-9-26)25-10-12-27(13-11-25)52(48,49)45(4)5/h6-13,28-30,46-47H,14-23H2,1-5H3/t28-,29+,30-,34-,35+,37-/m0/s1
InChIKeyLGPBJLRTKSUWFO-OSJKKKFASA-N
MW753.87 g/mol
LogP7.83
Rot. Bonds5

About 4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide

4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 87338401) has the molecular formula C39H48F5NO6S and a molecular weight of 753.87 g/mol. Its IUPAC name is 4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide
PubChem CID87338401
Molecular FormulaC39H48F5NO6S
Molecular Weight753.87 g/mol
Exact Mass753.31
IUPAC Name4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C39H48F5NO6S/c1-33(2)22-50-36(51-23-33)18-15-31-32-28(14-17-35(31,46)21-36)30-16-19-37(47,38(40,41)39(42,43)44)34(30,3)20-29(32)26-8-6-24(7-9-26)25-10-12-27(13-11-25)52(48,49)45(4)5/h6-13,28-30,46-47H,14-23H2,1-5H3/t28-,29+,30-,34-,35+,37-/m0/s1
InChIKeyLGPBJLRTKSUWFO-OSJKKKFASA-N
XLogP7.83
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.87
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide (CID 87338401) is 4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1.
What is the InChIKey of 4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LGPBJLRTKSUWFO-OSJKKKFASA-N. The full InChI is InChI=1S/C39H48F5NO6S/c1-33(2)22-50-36(51-23-33)18-15-31-32-28(14-17-35(31,46)21-36)30-16-19-37(47,38(40,41)39(42,43)44)34(30,3)20-29(32)26-8-6-24(7-9-26)25-10-12-27(13-11-25)52(48,49)45(4)5/h6-13,28-30,46-47H,14-23H2,1-5H3/t28-,29+,30-,34-,35+,37-/m0/s1.
What are the key properties of 4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide?
4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 753.87 g/mol, XLogP of 7.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 87338401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).