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Substance Name: alpha-Dihydroergocriptine methane sulfonate
RN: 29261-93-6
InChIKey: TZGKQIBPZOZAKF-PJLVGBPESA-N

Molecular Formula

  • C32-H43-N5-O5.x-C-H4-O3-S

Molecular Weight

  • 673.827
 
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Names and Synonyms

Results Name

  • alpha-Dihydroergocriptine methane sulfonate

Synonyms

  • alpha-dihydroergocriptine methanesulfonate
  • EINECS 249-537-4

Systematic Name

  • 9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione methanesulphonate

Registry Numbers

CAS Registry Number

  • 29261-93-6

System Generated Number

  • 0029261936

Molecular Formulas

Molecular Formula

  • C32-H43-N5-O5.x-C-H4-O3-S

Molecular Formula Fragments

  • C-H4-O3-S
  • C32-H43-N5-O5
  • COMPONENT

Structure Descriptors

InChI

1S/C32H43N5O5.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;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1

InChIKey

TZGKQIBPZOZAKF-PJLVGBPESA-N

Smiles

C1(=O)[C@@](NC([C@H]2C[N@@]([C@@H]3Cc4c[nH]c5cccc([C@@H]3C2)c45)C)=O)(C(C)C)O[C@@]2(N1[C@H](C(N1[C@H]2CCC1)=O)CC(C)C)O.S(C)(O)(=O)=O