(3S,3aS,5aS,6R,9aS,9bS)-3-[[[2,5-Bis(trifluoromethyl)phenyl]amino]carbonyl]dodecahydro-3a,6-dimethyl-7-oxo-1H-benz[e]indene-6-propanoic acid

CAS Registry Number®

164656-20-6

CAS Name

(3S,3aS,5aS,6R,9aS,9bS)-3-[[[2,5-Bis(trifluoromethyl)phenyl]amino]carbonyl]dodecahydro-3a,6-dimethyl-7-oxo-1H-benz[e]indene-6-propanoic acid

Molecular Formula

C27H31F6NO4

Molecular Mass

547.53

Cite this Page

(3S,3aS,5aS,6R,9aS,9bS)-3-[[[2,5-Bis(trifluoromethyl)phenyl]amino]carbonyl]dodecahydro-3a,6-dimethyl-7-oxo-1H-benz[e]indene-6-propanoic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=164656-20-6 (retrieved 2024-11-28) (CAS RN: 164656-20-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C27H31F6NO4/c1-24-11-9-17-15(4-8-21(35)25(17,2)12-10-22(36)37)16(24)6-7-19(24)23(38)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,13,15-17,19H,4,6-12H2,1-2H3,(H,34,38)(H,36,37)/t15-,16-,17-,19+,24-,25+/m0/s1

InChIKey

InChIKey=MBYIOMUJPQFEQG-ULLAOQFFSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@](CCC(O)=O)(C)C(=O)CC3)(CC1)[H])[H])(CC[C@@H]2C(NC4=C(C(F)(F)F)C=CC(C(F)(F)F)=C4)=O)[H]

Canonical SMILES

O=C(O)CCC1(C(=O)CCC2C1CCC3(C)C(C(=O)NC4=CC(=CC=C4C(F)(F)F)C(F)(F)F)CCC23)C

Other Names for this Substance

  • 1H-Benz[e]indene-6-propanoic acid, 3-[[[2,5-bis(trifluoromethyl)phenyl]amino]carbonyl]dodecahydro-3a,6-dimethyl-7-oxo-, (3S,3aS,5aS,6R,9aS,9bS)-
  • 1H-Benz[e]indene-6-propanoic acid, 3-[[[2,5-bis(trifluoromethyl)phenyl]amino]carbonyl]dodecahydro-3a,6-dimethyl-7-oxo-, [3S-(3α,3aα,5aβ,6β,9aα,9bβ)]-
  • (3S,3aS,5aS,6R,9aS,9bS)-3-[[[2,5-Bis(trifluoromethyl)phenyl]amino]carbonyl]dodecahydro-3a,6-dimethyl-7-oxo-1H-benz[e]indene-6-propanoic acid

CAS INSIGHTSTM
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