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Substance Name: Ergosine
RN: 561-94-4
UNII: 6WF908487H
InChIKey: NESVMZOPWPCFAU-ZPRCMDFASA-N

Note

  • Ergot peptide alkaloid.

Molecular Formula

  • C30-H37-N5-O5

Molecular Weight

  • 547.652
 
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Names and Synonyms

Name of Substance

  • Ergosine

Synonyms

  • 4-25-00-00961 (Beilstein Handbook Reference)
  • alpha-Ergosine
  • BRN 0102152
  • EINECS 209-226-6
  • NSC 122047
  • UNII-6WF908487H

Systematic Names

  • Ergosine
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'-alpha)- (9CI)

Registry Numbers

CAS Registry Number

  • 561-94-4

FDA UNII

  • 6WF908487H

System Generated Number

  • 0000561944

Structure Descriptors

InChI

1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1

InChIKey

NESVMZOPWPCFAU-ZPRCMDFASA-N

Smiles

[nH]1c2c3c(C[C@@H]4C(c3ccc2)=C[C@H](C[N@@]4C)C(N[C@@]2(C(N3[C@@](O2)([C@H]2N(C([C@@H]3CC(C)C)=O)CCC2)O)=O)C)=O)c1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 intravenous 100mg/kg (100mg/kg)   Experientia. Vol. 33, Pg. 1552, 1977.