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Substance Name: Digifolein
RN: 6877-39-0
InChIKey: QEFALKLEMZRSQY-ZNBLYXSBSA-N

Molecular Formula

  • C28-H40-O8

Molecular Weight

  • 504.616
 
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Names and Synonyms

Name of Substance

  • Digifolein

Synonym

  • EINECS 229-982-0

Systematic Name

  • 3-((2,6-Dideoxy-3beta-O-methyl-lyxo-hexopyranosyl)oxy)-12alpha,20-epoxy-2beta-hydroxy-14beta,17alpha-pregn-5-ene-11,15-dione

Registry Numbers

CAS Registry Number

  • 6877-39-0

Other Registry Number

  • 1380-20-7

System Generated Number

  • 0006877390

Structure Descriptors

InChI

1S/C28H40O8/c1-12-16-9-17(29)22-15-7-6-14-8-19(36-21-10-20(33-5)24(31)13(2)34-21)18(30)11-27(14,3)23(15)25(32)26(35-12)28(16,22)4/h6,12-13,15-16,18-24,26,30-31H,7-11H2,1-5H3/t12-,13-,15+,16?,18+,19-,20-,21+,22+,23?,24+,26+,27+,28?/m1/s1

InChIKey

QEFALKLEMZRSQY-ZNBLYXSBSA-N

Smiles

CO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4[C@H]5C(=O)CC6[C@@H](C)O[C@@H](C(=O)C4[C@@]3(C)C[C@@H]2O)C56C)O[C@H](C)[C@@H]1O