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Substance Name: beta-Ergoptine
RN: 65756-55-0
InChIKey: CSCHZSGPMAJLID-MBLNQIIASA-N

Molecular Formula

  • C31-H39-N5-O5

Molecular Weight

  • 561.679
 
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Names and Synonyms

  • beta-Ergoptine
  • Ergotaman-3',6',18-trione, 2'-ethyl-12'-hydroxy-5'-(1-methylpropyl)-, (5'-alpha(S))- (9CI)

Registry Numbers

CAS Registry Number

  • 65756-55-0

System Generated Number

  • 0065756550

Structure Descriptors

InChI

1S/C31H39N5O5/c1-5-17(3)26-28(38)35-12-8-11-24(35)31(40)36(26)29(39)30(6-2,41-31)33-27(37)19-13-21-20-9-7-10-22-25(20)18(15-32-22)14-23(21)34(4)16-19/h7,9-10,13,15,17,19,23-24,26,32,40H,5-6,8,11-12,14,16H2,1-4H3,(H,33,37)/t17-,19+,23+,24-,26?,30+,31-/m0/s1

InChIKey

CSCHZSGPMAJLID-MBLNQIIASA-N

Smiles

C1=C2c3cccc4[nH]cc(c34)C[C@H]2[N@@](C)C[C@@H]1C(N[C@]1(C(N2[C@@H](C(N3CCC[C@@H]3[C@@]2(O1)O)=O)[C@H](CC)C)=O)CC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 intravenous 90mg/kg (90mg/kg)   Experientia. Vol. 33, Pg. 1552, 1977.