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Substance Name: Ergoheptine
RN: 62818-83-1
UNII: 7LCN9Y84AK
InChIKey: HKZNHSFLZGICRL-WEYXKJHNSA-N

Molecular Formula

  • C33-H43-N5-O5

Molecular Weight

  • 589.7327
 
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Names and Synonyms

Name of Substance

  • Ergoheptine

Synonyms

  • Alkaloid P2, of ergot
  • Ergoheptine
  • Ergotaman-3',6',18-trione, 12'-hydroxy-5'-(3-methylbutyl)-2'-(1-methylethyl)-, (5'alpha)-
  • UNII-7LCN9Y84AK

Registry Numbers

CAS Registry Number

  • 62818-83-1

FDA UNII

  • 7LCN9Y84AK

System Generated Number

  • 0062818831

Structure Descriptors

InChI

1S/C33H43N5O5/c1-18(2)11-12-25-30(40)37-13-7-10-27(37)33(42)38(25)31(41)32(43-33,19(3)4)35-29(39)21-14-23-22-8-6-9-24-28(22)20(16-34-24)15-26(23)36(5)17-21/h6,8-9,14,16,18-19,21,25-27,34,42H,7,10-13,15,17H2,1-5H3,(H,35,39)/t21-,25+,26-,27+,32-,33+/m1/s1

InChIKey

HKZNHSFLZGICRL-WEYXKJHNSA-N

Smiles

CC(C)CC[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