N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide

C39H48F5NO6S2 — CID 87338037

About N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide

N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 87338037) has the molecular formula C39H48F5NO6S2 and a molecular weight of 785.94 g/mol. Its IUPAC name is N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
• PubChem CID: 87338037
• Molecular Formula: C39H48F5NO6S2
• Molecular Weight: 785.94 g/mol
• Exact Mass: 785.28
• IUPAC Name: N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N=S(C)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
• InChI: InChI=1S/C39H48F5NO6S2/c1-24-6-12-27(13-7-24)53(48,49)45-52(5)26-10-8-25(9-11-26)29-20-34(4)30(16-19-37(34,47)38(40,41)39(42,43)44)28-14-17-35(46)21-36(18-15-31(35)32(28)29)50-22-33(2,3)23-51-36/h6-13,28-30,46-47H,14-23H2,1-5H3/t28-,29+,30-,34-,35+,37-,52?/m0/s1
• InChIKey: OIZWAFRFBHQUCV-MFFCPXHQSA-N
• XLogP: 8.40
• TPSA: 105.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.94
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?

The IUPAC name of N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide (CID 87338037) is N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(C)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 N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?

The InChIKey is OIZWAFRFBHQUCV-MFFCPXHQSA-N. The full InChI is InChI=1S/C39H48F5NO6S2/c1-24-6-12-27(13-7-24)53(48,49)45-52(5)26-10-8-25(9-11-26)29-20-34(4)30(16-19-37(34,47)38(40,41)39(42,43)44)28-14-17-35(46)21-36(18-15-31(35)32(28)29)50-22-33(2,3)23-51-36/h6-13,28-30,46-47H,14-23H2,1-5H3/t28-,29+,30-,34-,35+,37-,52?/m0/s1.

What are the key properties of N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?

N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 785.94 g/mol, XLogP of 8.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[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]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 87338037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).