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Substance Name: Ergocornine mesylate
RN: 2207-69-4
InChIKey: JSSWJSBXBKEBMS-JDFJKJGNSA-N

Classification Code

  • Reproductive Effect

Molecular Formula

  • C31-H39-N5-O5.x-C-H4-O3-S

Molecular Weight

  • 657.785
 
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Names and Synonyms

Results Name

  • Ergocornine mesylate

Synonyms

  • EINECS 218-625-4
  • Ergocornine mesylate
  • Ergocornine methanesulfonate (salt)
  • Ergocornine methanesulphonate

Systematic Names

  • 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione methanesulphonate
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'-alpha)-, methanesulfonate (salt)

Registry Numbers

CAS Registry Number

  • 2207-69-4

System Generated Number

  • 0002207694

Molecular Formulas

Molecular Formula

  • C31-H39-N5-O5.x-C-H4-O3-S

Molecular Formula Fragments

  • C-H4-O3-S
  • C31-H39-N5-O5
  • COMPONENT

Structure Descriptors

InChI

1S/C31H39N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,23-,24+,26-,30-,31+;/m1./s1

InChIKey

JSSWJSBXBKEBMS-JDFJKJGNSA-N

Smiles

C=1[C@H](C[N@@]([C@@H]2Cc3c4c([nH]c3)cccc4C12)C)C(N[C@]1(C(N2[C@@H](C(N3CCC[C@@H]3[C@@]2(O1)O)=O)C(C)C)=O)C(C)C)=O.CS(=O)(=O)O