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Substance Name: beta-Ergocryptine
RN: 20315-46-2
UNII: 6ZAY944SI4
InChIKey: YYWXOXLDOMRDHW-SDMXVIBFSA-N

Molecular Formula

  • C32-H41-N5-O5

Molecular Weight

  • 575.7059
 
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Names and Synonyms

Name of Substance

  • beta-Ergocryptine

Synonyms

  • beta-Ergokryptine
  • EINECS 243-728-6
  • UNII-6ZAY944SI4

Systematic Names

  • 5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
  • beta-Ergocryptine

Registry Numbers

CAS Registry Number

  • 20315-46-2

FDA UNII

  • 6ZAY944SI4

System Generated Number

  • 0020315462

Structure Descriptors

InChI

1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1

InChIKey

YYWXOXLDOMRDHW-SDMXVIBFSA-N

Smiles

CC[C@H](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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 intravenous 125mg/kg (125mg/kg)   Experientia. Vol. 33, Pg. 1552, 1977.