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Substance Name: Org 9991
RN: 124898-74-4
InChIKey: FSUUHDJFCJPZOU-AZEHQEOFSA-M

Molecular Formula

  • C37-H63-N2-O4.Br

Molecular Weight

  • 679.819
 
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Names and Synonyms

Name of Substance

  • Org 9991

Synonym

  • Org-9991

Systematic Name

  • 1H-Azepinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl)hexahydro-1-methyl-, bromide

Registry Numbers

CAS Registry Number

  • 124898-74-4

System Generated Number

  • 0124898744

Molecular Formulas

Molecular Formula

  • C37-H63-N2-O4.Br

Molecular Formula Fragments

  • Br
  • C37-H63-N2-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C37H63N2O4.BrH/c1-6-14-34(41)43-35-32(39(5)21-12-7-8-13-22-39)24-30-28-16-15-27-23-33(42-26(2)40)31(38-19-10-9-11-20-38)25-37(27,4)29(28)17-18-36(30,35)3;/h27-33,35H,6-25H2,1-5H3;1H/q+1;/p-1/t27-,28?,29?,30?,31-,32-,33-,35-,36-,37-;/m0./s1

InChIKey

FSUUHDJFCJPZOU-AZEHQEOFSA-M

Smiles

[N+]1(CCCCCC1)(C)[C@H]1C[C@@H]2[C@@H]3CC[C@H]4C[C@@H]([C@H](C[C@@]4([C@@H]3CC[C@@]2([C@H]1OC(CCC)=O)C)C)N1CCCCC1)OC(=O)C.[BrH-]