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Substance Name: Candletoxin A
RN: 64854-99-5
InChIKey: RWBRLONUEAWHRE-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C35-H44-O9

Molecular Weight

  • 608.724
 
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Names and Synonyms

Results Name

  • Candletoxin A

Synonyms

  • BRN 2320384
  • Candletoxin A

Systematic Name

  • Benzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester

Registry Numbers

CAS Registry Number

  • 64854-99-5

System Generated Number

  • 0064854995

Structure Descriptors

InChI

1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3

InChIKey

RWBRLONUEAWHRE-UHFFFAOYSA-N

Smiles

c1(ccccc1)CC(=O)O[C@@]12[C@@H]([C@@]2(COC([C@@H](CC)C)=O)C)[C@@H]2[C@@]([C@@H]3C=C(C([C@@]3(CC(=C2)COC(=O)C)O)=O)C)([C@@H](C1)C)O