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Substance Name: Thevetin B
RN: 27127-79-3
UNII: H77H03L5LQ
InChIKey: GZVMBXDQUQRICT-JRNROVQFSA-N

Note

  • From seeds of Thevetia neriifolia Juss.

Molecular Formula

  • C42-H66-O18

Molecular Weight

  • 858.965
 
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Names and Synonyms

Name of Substance

  • Thevetin B

Synonym

  • UNII-H77H03L5LQ

Systematic Name

  • Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-

Registry Numbers

CAS Registry Number

  • 27127-79-3

FDA UNII

  • H77H03L5LQ

System Generated Number

  • 0027127793

Structure Descriptors

InChI

1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34?,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1

InChIKey

GZVMBXDQUQRICT-JRNROVQFSA-N

Smiles

O1[C@@H]([C@@H](O)[C@H](O)[C@H]([C@@H]1OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2OC)O)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@]([C@@H]4CC[C@H]3C2)(O)CC[C@@H]5C=2COC(=O)C2)C)C)C)O1)O)O)O)O)CO