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Substance Name: Cofisatin [INN:DCF]
RN: 54063-34-2
UNII: 2M1JN9GB2X
InChIKey: LKJGKLIBASNLKR-NILNNKIFSA-N

Molecular Formula

  • C68-H79-N-O11

Molecular Weight

  • 1086.3681
 
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Names and Synonyms

Name of Substance

  • Cofisatin [INN:DCF]

Synonyms

  • (3,3-Bis-(4-hydroxyphenyl)-2-indolinon)-(3,7,12-trioxo-5beta-cholan-24-saeure)-diester
  • 3,3-Bis(p-hydroxyphenyl)-2-indolinone 3,7,12-trioxo-5beta-cholan-24-oic acid diester
  • 4,4'-(2-Oxoindolin-3-yliden)bis(phenyl)bis(3,7,12-trioxo-5beta-cholan-24-oat)
  • Cofisatin
  • Cofisatine
  • Cofisatinum
  • Dehydrocholic acid, diester with 3,3-bis(p-hydroxyphenyl)oxindole
  • UNII-2M1JN9GB2X

Systematic Names

  • (3,3-Bis-(p-hydroxyphenyl)-2-indolinon)-(3,7,12-trioxo-5 beta-cholan-24-oic acid)-diester
  • Cholan-24-oic acid, 3,7,12-trioxo-, (1,2-dihydro-2-oxo-3H-indol-3-ylidene)di-4,1-phenylene ester, (5beta)-(5'beta)-

Registry Numbers

CAS Registry Number

  • 54063-34-2

FDA UNII

  • 2M1JN9GB2X

System Generated Number

  • 0054063342

Structure Descriptors

InChI

1S/C68H79NO11/c1-37(47-21-23-50-61-52(35-57(74)66(47,50)5)64(3)29-27-43(70)31-41(64)33-55(61)72)11-25-59(76)79-45-17-13-39(14-18-45)68(49-9-7-8-10-54(49)69-63(68)78)40-15-19-46(20-16-40)80-60(77)26-12-38(2)48-22-24-51-62-53(36-58(75)67(48,51)6)65(4)30-28-44(71)32-42(65)34-56(62)73/h7-10,13-20,37-38,41-42,47-48,50-53,61-62H,11-12,21-36H2,1-6H3,(H,69,78)/t37?,38?,41?,42?,47-,48-,50+,51+,52+,53+,61+,62+,64+,65+,66-,67-,68?/m1/s1

InChIKey

LKJGKLIBASNLKR-NILNNKIFSA-N

Smiles

CC(CCC(=O)Oc1ccc(cc1)C2(C(=O)Nc3ccccc23)c4ccc(OC(=O)CCC(C)[C@H]5CC[C@H]6[C@H]7[C@H](CC(=O)[C@]56C)[C@@]8(C)CCC(=O)CC8CC7=O)cc4)[C@H]9CC[C@H]%10[C@H]%11[C@H](CC(=O)[C@]9%10C)[C@@]%12(C)CCC(=O)CC%12CC%11=O