(4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide

C33H47F4NO5S — CID 162468527

IUPAC(4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cccc(C(F)(F)F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12
InChIInChI=1S/C33H47F4NO5S/c1-5-21-28-29(34)25(39)14-16-32(28,4)24-13-15-31(3)22(10-11-23(31)27(24)30(21)41)18(2)9-12-26(40)38-44(42,43)20-8-6-7-19(17-20)33(35,36)37/h6-8,17-18,21-25,27-30,39,41H,5,9-16H2,1-4H3,(H,38,40)/t18-,21-,22-,23+,24+,25-,27+,28-,29+,30-,31-,32-/m1/s1
InChIKeyKEOLCWUGFACFIO-KEZBRMMJSA-N
MW645.80 g/mol
LogP6.50
Rot. Bonds7

About (4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide

(4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide (PubChem CID 162468527) has the molecular formula C33H47F4NO5S and a molecular weight of 645.80 g/mol. Its IUPAC name is (4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide
PubChem CID162468527
Molecular FormulaC33H47F4NO5S
Molecular Weight645.80 g/mol
Exact Mass645.31
IUPAC Name(4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cccc(C(F)(F)F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12
InChIInChI=1S/C33H47F4NO5S/c1-5-21-28-29(34)25(39)14-16-32(28,4)24-13-15-31(3)22(10-11-23(31)27(24)30(21)41)18(2)9-12-26(40)38-44(42,43)20-8-6-7-19(17-20)33(35,36)37/h6-8,17-18,21-25,27-30,39,41H,5,9-16H2,1-4H3,(H,38,40)/t18-,21-,22-,23+,24+,25-,27+,28-,29+,30-,31-,32-/m1/s1
InChIKeyKEOLCWUGFACFIO-KEZBRMMJSA-N
XLogP6.50
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide with MolForge

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Related Compounds

4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-(3-fluorophenyl)sulfonylpentanamide
CID 166758581
(4R)-4-[(3R,4R,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]-N-(2-methylphenyl)sulfonylpentanamide
CID 158192705
4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-methylsulfonylpentanamide
CID 166758575
1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea
CID 146334760
1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-methoxyphenyl)sulfonylurea
CID 146334762
(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
CID 122664796
(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-(trifluoromethoxy)phenyl]sulfonylpentanamide
CID 122664839
(6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 159799512
(4R)-N-[2,6-bis(trifluoromethyl)phenyl]sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 122664799
(2R,4R)-4-[(3R,6R,7R,9S,10R,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]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide
CID 121328516
[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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]propyl] N-(4-tert-butylphenyl)sulfonylcarbamate
CID 146221256
1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]propyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
CID 145092513

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide?
The IUPAC name of (4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide (CID 162468527) is (4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide.
What is the SMILES notation for (4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide?
The canonical SMILES for (4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cccc(C(F)(F)F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12.
What is the InChIKey of (4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide?
The InChIKey is KEOLCWUGFACFIO-KEZBRMMJSA-N. The full InChI is InChI=1S/C33H47F4NO5S/c1-5-21-28-29(34)25(39)14-16-32(28,4)24-13-15-31(3)22(10-11-23(31)27(24)30(21)41)18(2)9-12-26(40)38-44(42,43)20-8-6-7-19(17-20)33(35,36)37/h6-8,17-18,21-25,27-30,39,41H,5,9-16H2,1-4H3,(H,38,40)/t18-,21-,22-,23+,24+,25-,27+,28-,29+,30-,31-,32-/m1/s1.
What are the key properties of (4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide?
(4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide has a molecular weight of 645.80 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide is sourced from PubChem (CID 162468527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).