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Substance Name: Scopadulcic acid B
RN: 114804-65-8
UNII: ZEO70C5PFT
InChIKey: DQBAMWXMUCSBLO-VSQBJKSGSA-N

Note

  • Isolated from Scorparia dulcis.

Molecular Formula

  • C27-H34-O5

Molecular Weight

  • 438.5606
 
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Names and Synonyms

Name of Substance

  • Scopadulcic acid B

Synonyms

  • CCRIS 7113
  • UNII-ZEO70C5PFT

Systematic Names

  • 9,11a-Methano-11aH-cyclohepta(a)naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-4,9,11b-trimethyl-, (4R-(4alpha,4aalpha,5beta,6abeta,9beta,11abeta,11bbeta))-
  • Scopadulcic acid B

Registry Numbers

CAS Registry Number

  • 114804-65-8

FDA UNII

  • ZEO70C5PFT

System Generated Number

  • 0114804658

Structure Descriptors

InChI

1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25+,26-,27-/m0/s1

InChIKey

DQBAMWXMUCSBLO-VSQBJKSGSA-N

Smiles

C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)C(=O)O)C)OC(=O)c5ccccc5)CC2=O