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Substance Name: Dihydroergotoxine ethansulfonate
RN: 1401-12-3
InChIKey: YDANHMOFLZTOLJ-SCLRNGPVSA-N

Molecular Formula

  • C2-H6-O3-S.Unspecified

Molecular Weight

  • 721.8713
 
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Names and Synonyms

Name of Substance

  • Dihydroergotoxine ethansulfonate

Synonym

  • EINECS 215-752-7

Systematic Name

  • Ergotoxine, dihydro-, monoethanesulfonate (salt)

Registry Numbers

CAS Registry Number

  • 1401-12-3

System Generated Number

  • 0001401123

Molecular Formulas

Molecular Formula

  • C2-H6-O3-S.Unspecified

Molecular Formula Fragments

  • C2-H6-O3-S
  • COMPONENT
  • Unspecified

Structure Descriptors

InChI

1S/C35H41N5O5.C2H6O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-2-6(3,4)5/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);2H2,1H3,(H,3,4,5)/t23?,25?,27?,28?,29?,34-,35+;/m0./s1

InChIKey

YDANHMOFLZTOLJ-SCLRNGPVSA-N

Smiles

CCS(=O)(=O)O.CC(C)[C@]1(C(=O)N2C(C(=O)N3CCCC3[C@]2(O1)O)Cc4ccccc4)NC(=O)C5CC6c7cccc8c7c(c[nH]8)CC6N(C5)C