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Substance Name: Ergoline, 8,9-didehydro-6,8-dimethyl-1-pentyl-, (R-(R*,R*))-2,3-bis((4-methylbenzoyl)oxy)butanedioate (1:1)
RN: 101328-76-1
InChIKey: QYINIADJZVQSAQ-GBJZYFBVSA-N

Molecular Formula

  • C21-H28-N2.C20-H18-O8

Molecular Weight

  • 694.82
 
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Names and Synonyms

Synonym

  • CCRIS 2103

Systematic Names

  • 1-Pentylagroclavine (-)-di-O,O'-p-toluoyl hydrogen(2R,3R)-tartrate
  • Ergoline, 8,9-didehydro-6,8-dimethyl-1-pentyl-, (R-(R*,R*))-2,3-bis((4-methylbenzoyl)oxy)butanedioate (1:1)

Registry Numbers

CAS Registry Number

  • 101328-76-1

System Generated Number

  • 0101328761

Molecular Formulas

Molecular Formula

  • C21-H28-N2.C20-H18-O8

Molecular Formula Fragments

  • C20-H18-O8
  • C21-H28-N2
  • COMPONENT

Structure Descriptors

InChI

1S/C21H28N2.C20H18O8/c1-4-5-6-10-23-14-16-12-20-18(11-15(2)13-22(20)3)17-8-7-9-19(23)21(16)17;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h7-9,11,14,18,20H,4-6,10,12-13H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t18-,20-;15-,16-/m11/s1

InChIKey

QYINIADJZVQSAQ-GBJZYFBVSA-N

Smiles

c1c2c3c(cn(c3cc1)CCCCC)C[C@H]1[N@@](CC(=C[C@H]21)C)C.OC([C@@H]([C@H](C(=O)O)OC(c1ccc(cc1)C)=O)OC(c1ccc(cc1)C)=O)=O