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Substance Name: INT 777
RN: 1199796-29-6
UNII: UTD8BCW6B8
InChIKey: NPBCMXATLRCCLF-IRRLEISYSA-N

Molecular Formula

  • C27-H46-O5

Molecular Weight

  • 450.6554
 
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Names and Synonyms

Results Name

  • INT 777

Name of Substance

  • INT-777

Synonyms

  • 6alpha-Ethyl-23(S)-methylcholic acid
  • INT 777
  • S-EMCA
  • UNII-UTD8BCW6B8

Systematic Name

  • Cholane-23-carboxylic acid, 6-ethyl-3,7,12-trihydroxy-, (3alpha,5beta,6alpha,7alpha,12alpha,23S)-

Registry Numbers

CAS Registry Number

  • 1199796-29-6

FDA UNII

  • UTD8BCW6B8

System Generated Number

  • 1199796296

Structure Descriptors

InChI

1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1

InChIKey

NPBCMXATLRCCLF-IRRLEISYSA-N

Smiles

CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@H](C)C(=O)O)C)O)C)O