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Substance Name: Lolitrem B
RN: 81771-19-9
UNII: 4M63MT6W6M
InChIKey: HGBZMCXKHKZYBF-LIHFUKCQSA-N

Note

  • Neurotoxin from staggers-producing ryegrass pastures.

Molecular Formula

  • C42-H55-N-O7

Molecular Weight

  • 685.8965
 
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Names and Synonyms

Name of Substance

  • Lolitrem B

Synonym

  • UNII-4M63MT6W6M

Systematic Name

  • 7H-(1,3)Dioxino(5'',4'':3'3')oxireno(4',4'a)(1)benzopyrano(5',6':6,7)indeno(1,2-b)isobenzofuro(5,6-e)indol-13(8H)-one, 1,4a,4b,5b,6,7a,9,9a,10,12,12a,16,16b,16c,17,18,18a,19a-octadecahydro-5b-hydroxy-1,1,10,10,12,12,16b,16c-octamethyl-3-(2-methyl-1-propenyl)-

Registry Numbers

CAS Registry Number

  • 81771-19-9

FDA UNII

  • 4M63MT6W6M

System Generated Number

  • 0081771199

Structure Descriptors

InChI

1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21?,25?,27-,28-,30?,32+,34-,35+,39?,40+,41-,42-/m0/s1

InChIKey

HGBZMCXKHKZYBF-LIHFUKCQSA-N

Smiles

CC(=C[C@H]1O[C@H]2[C@@H]3[C@@]4(O3)[C@H](CCC5([C@]4(CCC6[C@@]5(c7c(c8c([nH]7)ccc9c8CC3C(C9=O)C(OC3(C)C)(C)C)C6)C)O)C)O[C@@H]2C(O1)(C)C)C