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Substance Name: 2'beta-Isopropylergopeptine
RN: 59630-30-7
UNII: 13GR36R05G
InChIKey: XLMJRFCCCWFQRE-SJRQCXNHSA-N

Molecular Formula

  • C28-H33-N5-O5

Molecular Weight

  • 519.5987
 
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Names and Synonyms

Name of Substance

  • 2'beta-Isopropylergopeptine

Synonyms

  • 2'beta-Isopropylergopeptine
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-, (5'alpha)-
  • UNII-13GR36R05G

Registry Numbers

CAS Registry Number

  • 59630-30-7

FDA UNII

  • 13GR36R05G

System Generated Number

  • 0059630307

Structure Descriptors

InChI

InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1

InChIKey

XLMJRFCCCWFQRE-SJRQCXNHSA-N

Smiles

CC(C)[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3Cc4c[nH]c5cccc(C3=C2)c45)O[C@@]6(O)[C@@H]7CCCN7C(=O)CN6C1=O