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Substance Name: Tirilazad mesylate [USAN]
RN: 111793-42-1
UNII: HXS259UWKW
InChIKey: NTRLSGIBUFLYST-VFTWSTDHSA-N

Molecular Formula

  • C38-H52-N6-O2.C-H4-O3-S.H2-O

Molecular Weight

  • 738.9892
 
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Names and Synonyms

Name of Substance

  • Tirilazad mesylate [USAN]

Synonyms

  • Tirilazad mesylate
  • Tirilazad mesylate monohydrate
  • Tirilazad monomethanesulfonate monohydrate
  • UNII-HXS259UWKW

Systematic Name

  • Pregna-1,4,9(11)-triene-3,20-dione, 21-(4-(2,6-di-1-pyrrolidinyl-4- pyrimidinyl)-1-piperazinyl)-16-methyl-, (16alpha)-, monomethanesulfonate, monohydrate

Registry Numbers

CAS Registry Number

  • 111793-42-1

FDA UNII

  • HXS259UWKW

Related Registry Number

  • 110101-67-2 (Parent)

System Generated Number

  • 0111793421

Molecular Formulas

Molecular Formula

  • C38-H52-N6-O2.C-H4-O3-S.H2-O

Molecular Formula Fragments

  • C-H4-O3-S
  • C38-H52-N6-O2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C38H52N6O2.CH4O3S.H2O/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44;1-5(2,3)4;/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3;1H3,(H,2,3,4);1H2/t26-,29-,31+,35-,37+,38+;;/m1../s1

InChIKey

NTRLSGIBUFLYST-VFTWSTDHSA-N

Smiles

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@H]1C(=O)CN5CCN(CC5)c6cc(nc(n6)N7CCCC7)N8CCCC8)C)C.CS(=O)(=O)O.O