(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one

C35H51F3O5S — CID 157245583

IUPAC(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C(F)(F)F)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H51F3O5S/c1-5-26-30-19-23(39)15-17-34(30,4)29-16-18-33(3)27(13-14-28(33)31(29)32(26)41)21(2)7-6-8-24(40)20-44(42,43)25-11-9-22(10-12-25)35(36,37)38/h9-12,21,23,26-32,39,41H,5-8,13-20H2,1-4H3/t21-,23-,26-,27-,28+,29+,30+,31+,32-,33-,34-/m1/s1
InChIKeyIKOPHGABEWYLIY-UHZVYHQISA-N
MW640.85 g/mol
LogP7.48
Rot. Bonds9

About (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one

(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one (PubChem CID 157245583) has the molecular formula C35H51F3O5S and a molecular weight of 640.85 g/mol. Its IUPAC name is (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one.

Molecular Properties

Compound Name(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one
PubChem CID157245583
Molecular FormulaC35H51F3O5S
Molecular Weight640.85 g/mol
Exact Mass640.34
IUPAC Name(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C(F)(F)F)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H51F3O5S/c1-5-26-30-19-23(39)15-17-34(30,4)29-16-18-33(3)27(13-14-28(33)31(29)32(26)41)21(2)7-6-8-24(40)20-44(42,43)25-11-9-22(10-12-25)35(36,37)38/h9-12,21,23,26-32,39,41H,5-8,13-20H2,1-4H3/t21-,23-,26-,27-,28+,29+,30+,31+,32-,33-,34-/m1/s1
InChIKeyIKOPHGABEWYLIY-UHZVYHQISA-N
XLogP7.48
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one?
The IUPAC name of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one (CID 157245583) is (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one.
What is the SMILES notation for (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one?
The canonical SMILES for (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C(F)(F)F)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one?
The InChIKey is IKOPHGABEWYLIY-UHZVYHQISA-N. The full InChI is InChI=1S/C35H51F3O5S/c1-5-26-30-19-23(39)15-17-34(30,4)29-16-18-33(3)27(13-14-28(33)31(29)32(26)41)21(2)7-6-8-24(40)20-44(42,43)25-11-9-22(10-12-25)35(36,37)38/h9-12,21,23,26-32,39,41H,5-8,13-20H2,1-4H3/t21-,23-,26-,27-,28+,29+,30+,31+,32-,33-,34-/m1/s1.
What are the key properties of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one?
(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one has a molecular weight of 640.85 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-one is sourced from PubChem (CID 157245583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).