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Substance Name: 5'alpha-Benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione mono(2-hydroxyethanesulphonate)
RN: 85081-56-7
InChIKey: GSLFXFYARXZKSG-SPZWACKZSA-N

Molecular Formula

  • C35-H41-N5-O5.C2-H6-O4-S

Molecular Weight

  • 737.8703
 
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Names and Synonyms

Synonym

  • EINECS 285-346-2

Systematic Name

  • 5'alpha-Benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione mono(2-hydroxyethanesulphonate)

Registry Numbers

CAS Registry Number

  • 85081-56-7

System Generated Number

  • 0085081567

Molecular Formulas

Molecular Formula

  • C35-H41-N5-O5.C2-H6-O4-S

Molecular Formula Fragments

  • C2-H6-O4-S
  • C35-H41-N5-O5
  • COMPONENT

Structure Descriptors

InChI

1S/C35H41N5O5.C2H6O4S/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;3-1-2-7(4,5)6/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);3H,1-2H2,(H,4,5,6)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1

InChIKey

GSLFXFYARXZKSG-SPZWACKZSA-N

Smiles

CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O.OCCS(=O)(=O)O