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Substance Name: Vasobral
RN: 94423-99-1
InChIKey: JFIJAEATHBKABG-USBIIVCSSA-N

Note

  • Cerebroprotective agent containing dihydroergocryptine and caffeine.

Molecular Formula

  • C32-H43-N5-O5.C8-H10-N4-O2.C-H4-O3-S

Molecular Weight

  • 868.02
 
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Names and Synonyms

Name of Substance

  • Vasobral

Synonym

  • (5'alpha,10alpha)-9,10-Dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Systematic Name

  • Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha,10alpha)-, monomethanesulfonate (salt), mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Registry Numbers

CAS Registry Number

  • 94423-99-1

System Generated Number

  • 0094423991

Molecular Formulas

Molecular Formula

  • C32-H43-N5-O5.C8-H10-N4-O2.C-H4-O3-S

Molecular Formula Fragments

  • C-H4-O3-S
  • C32-H43-N5-O5
  • C8-H10-N4-O2
  • COMPONENT

Structure Descriptors

InChI

1S/C32H43N5O5.C8H10N4O2.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);4H,1-3H3;1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;;/m1../s1

InChIKey

JFIJAEATHBKABG-USBIIVCSSA-N

Smiles

n1(c2c(n(c(n(c2nc1)C)=O)C)=O)C.OS(=O)(=O)C.O[C@]12N(C([C@@](NC([C@H]3C[N@@]([C@@H]4Cc5c[nH]c6cccc(c56)[C@@H]4C3)C)=O)(C(C)C)O1)=O)[C@H](C(N1[C@H]2CCC1)=O)CC(C)C