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Substance Name: Ergocorninine
RN: 564-37-4
UNII: 6010ED1B7H
InChIKey: UJYGDMFEEDNVBF-KMKPOGODSA-N

Molecular Formula

  • C31-H39-N5-O5

Molecular Weight

  • 561.6791
 
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Names and Synonyms

Name of Substance

  • Ergocorninine

Synonyms

  • EINECS 209-273-2
  • Isoergocornine
  • UNII-6010ED1B7H

Systematic Names

  • (8alpha)-12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'alpha,8alpha)-

Registry Numbers

CAS Registry Number

  • 564-37-4

FDA UNII

  • 6010ED1B7H

System Generated Number

  • 0000564374

Structure Descriptors

InChI

1S/C31H39N5O5/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/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1

InChIKey

UJYGDMFEEDNVBF-KMKPOGODSA-N

Smiles

CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C