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

C45H52F5NO6S2 — CID 87338570

IUPACN-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(C)c2ccc(-c3ccc([C@H]4C[C@@]5(C)[C@@H](CC[C@@]5(O)C(F)(F)C(F)(F)F)[C@@H]5CC[C@@]6(O)CC7(CCC6=C54)OCC(C)(C)CO7)cc3)cc2)cc1
InChIInChI=1S/C45H52F5NO6S2/c1-28-6-16-33(17-7-28)59(54,55)51-58(5)32-14-12-30(13-15-32)29-8-10-31(11-9-29)35-24-40(4)36(20-23-43(40,53)44(46,47)45(48,49)50)34-18-21-41(52)25-42(22-19-37(41)38(34)35)56-26-39(2,3)27-57-42/h6-17,34-36,52-53H,18-27H2,1-5H3/t34-,35+,36-,40-,41+,43-,58?/m0/s1
InChIKeyRPHGRHFKWOCNPZ-MZNVCQSLSA-N
MW862.04 g/mol
LogP10.06
Rot. Bonds6

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

N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 87338570) has the molecular formula C45H52F5NO6S2 and a molecular weight of 862.04 g/mol. Its IUPAC name is N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID87338570
Molecular FormulaC45H52F5NO6S2
Molecular Weight862.04 g/mol
Exact Mass861.32
IUPAC NameN-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(C)c2ccc(-c3ccc([C@H]4C[C@@]5(C)[C@@H](CC[C@@]5(O)C(F)(F)C(F)(F)F)[C@@H]5CC[C@@]6(O)CC7(CCC6=C54)OCC(C)(C)CO7)cc3)cc2)cc1
InChIInChI=1S/C45H52F5NO6S2/c1-28-6-16-33(17-7-28)59(54,55)51-58(5)32-14-12-30(13-15-32)29-8-10-31(11-9-29)35-24-40(4)36(20-23-43(40,53)44(46,47)45(48,49)50)34-18-21-41(52)25-42(22-19-37(41)38(34)35)56-26-39(2,3)27-57-42/h6-17,34-36,52-53H,18-27H2,1-5H3/t34-,35+,36-,40-,41+,43-,58?/m0/s1
InChIKeyRPHGRHFKWOCNPZ-MZNVCQSLSA-N
XLogP10.06
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.04
LogP ≤ 510.06
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 N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide (CID 87338570) is N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(C)c2ccc(-c3ccc([C@H]4C[C@@]5(C)[C@@H](CC[C@@]5(O)C(F)(F)C(F)(F)F)[C@@H]5CC[C@@]6(O)CC7(CCC6=C54)OCC(C)(C)CO7)cc3)cc2)cc1.
What is the InChIKey of N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is RPHGRHFKWOCNPZ-MZNVCQSLSA-N. The full InChI is InChI=1S/C45H52F5NO6S2/c1-28-6-16-33(17-7-28)59(54,55)51-58(5)32-14-12-30(13-15-32)29-8-10-31(11-9-29)35-24-40(4)36(20-23-43(40,53)44(46,47)45(48,49)50)34-18-21-41(52)25-42(22-19-37(41)38(34)35)56-26-39(2,3)27-57-42/h6-17,34-36,52-53H,18-27H2,1-5H3/t34-,35+,36-,40-,41+,43-,58?/m0/s1.
What are the key properties of N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 862.04 g/mol, XLogP of 10.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[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]phenyl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 87338570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).