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Substance Name: Dihydroergocristine
RN: 17479-19-5
UNII: 05D48LUM4Z
InChIKey: DEQITUUQPICUMR-HJPBWRTMSA-N

Note

  • A 9,10alpha-dihydro derivative of ERGOTAMINE that contains an isopropyl sidechain at the 2' position of the molecule.

Molecular Formula

  • C35-H41-N5-O5

Molecular Weight

  • 611.739
 

Classification Codes

  • Adrenergic Agents
  • Adrenergic Antagonists
  • Cardiovascular Agents
  • Neurotransmitter Agents
  • Vasodilator Agents
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Names and Synonyms

Name of Substance

  • Dihydroergocristine

MeSH Heading

  • Dihydroergocristine

Synonyms

  • 5'-Benzyl-9,10-dihydro-12'-hydroxy-2'-isopropyl-3',6',18-ergotamantrion
  • 9,10-Dihydro-12'-hydroxy-2'-isopropyl-5'alpha-benzylergotaman-3',6',18-trion
  • 9,10-Dihydro-12'-hydroxy-2'-isopropyl-5'alpha-benzylergotaman-3',6',18-trion [IUPAC]
  • 9,10-Dihydroergocristine
  • CCRIS 4027
  • Dihydroergocristin
  • Dihydroergocristine
  • EINECS 241-493-4
  • Ergocristine, dihydro-
  • UNII-05D48LUM4Z

Systematic Names

  • Dihydroergocristine
  • Ergocristine, 9,10-dihydro-
  • Erotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,10alpha)-

Registry Numbers

CAS Registry Number

  • 17479-19-5

FDA UNII

  • 05D48LUM4Z

Other Registry Numbers

  • 11024-29-6
  • 26913-93-9

System Generated Number

  • 0017479195

Structure Descriptors

InChI

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

InChIKey

DEQITUUQPICUMR-HJPBWRTMSA-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