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Substance Name: Scopadulin
RN: 129058-58-8
InChIKey: GXCQICDRLAVBPY-BDHNHABWSA-N

Note

  • Tetracyclic diterpene from Scoparia dulcis.

Molecular Formula

  • C27-H36-O5

Molecular Weight

  • 440.5764
 
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Names and Synonyms

Name of Substance

  • Scopadulin

Synonym

  • (4alpha,5alpha,6beta,17alpha)-6-(Benzoyloxy)-17-hydroxy-4,17-dimethyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4-carboxylic acid

Systematic Name

  • 9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4-carboxylic acid, 6-(benzoyloxy)-17-hydroxy-4,17-dimethyl-, (4alpha,5alpha,6beta,17alpha)-

Registry Numbers

CAS Registry Number

  • 129058-58-8

System Generated Number

  • 0129058588

Structure Descriptors

InChI

1S/C27H36O5/c1-24(23(29)30)10-7-11-25(2)21(24)20(32-22(28)17-8-5-4-6-9-17)15-18-14-19-16-27(18,25)13-12-26(19,3)31/h4-6,8-9,18-21,31H,7,10-16H2,1-3H3,(H,29,30)/t18-,19-,20-,21+,24-,25+,26-,27+/m1/s1

InChIKey

GXCQICDRLAVBPY-BDHNHABWSA-N

Smiles

C[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2C[C@@H](OC(=O)c4ccccc4)[C@H]5[C@@](C)(CCC[C@]35C)C(=O)O