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

C35H49F4NO5S — CID 70805618

IUPAC4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C2CC3(C)C(CC[C@@]3(C)C(C)(F)C(F)(F)F)C3CC[C@@]4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1
InChIInChI=1S/C35H49F4NO5S/c1-29(2)20-44-34(45-21-29)17-14-27-28-24(12-16-33(27,41)19-34)26-13-15-31(4,32(5,36)35(37,38)39)30(26,3)18-25(28)22-8-10-23(11-9-22)46(42,43)40(6)7/h8-11,24-26,41H,12-21H2,1-7H3/t24?,25?,26?,30?,31-,32?,33-/m1/s1
InChIKeyXZRZAOYLAZHZCZ-SRJOVUOOSA-N
MW671.84 g/mol
LogP7.53
Rot. Bonds4

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

4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 70805618) has the molecular formula C35H49F4NO5S and a molecular weight of 671.84 g/mol. Its IUPAC name is 4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID70805618
Molecular FormulaC35H49F4NO5S
Molecular Weight671.84 g/mol
Exact Mass671.33
IUPAC Name4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C2CC3(C)C(CC[C@@]3(C)C(C)(F)C(F)(F)F)C3CC[C@@]4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1
InChIInChI=1S/C35H49F4NO5S/c1-29(2)20-44-34(45-21-29)17-14-27-28-24(12-16-33(27,41)19-34)26-13-15-31(4,32(5,36)35(37,38)39)30(26,3)18-25(28)22-8-10-23(11-9-22)46(42,43)40(6)7/h8-11,24-26,41H,12-21H2,1-7H3/t24?,25?,26?,30?,31-,32?,33-/m1/s1
InChIKeyXZRZAOYLAZHZCZ-SRJOVUOOSA-N
XLogP7.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide (CID 70805618) is 4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C2CC3(C)C(CC[C@@]3(C)C(C)(F)C(F)(F)F)C3CC[C@@]4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1.
What is the InChIKey of 4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XZRZAOYLAZHZCZ-SRJOVUOOSA-N. The full InChI is InChI=1S/C35H49F4NO5S/c1-29(2)20-44-34(45-21-29)17-14-27-28-24(12-16-33(27,41)19-34)26-13-15-31(4,32(5,36)35(37,38)39)30(26,3)18-25(28)22-8-10-23(11-9-22)46(42,43)40(6)7/h8-11,24-26,41H,12-21H2,1-7H3/t24?,25?,26?,30?,31-,32?,33-/m1/s1.
What are the key properties of 4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide?
4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 671.84 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5'R,17'R)-5'-hydroxy-5,5,13',17'-tetramethyl-17'-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 70805618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).