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Substance Name: Esculentagenin
RN: 140231-40-9
InChIKey: UDGHUYMQCJZOHS-BUPAAZKASA-N

Note

  • From Phytolacca esculenta.

Molecular Weight

  • 546.696
 
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Names and Synonyms

Name of Substance

  • Esculentagenin

Synonym

  • 11-Oxo-3-O-methyloleanata-12-en-2beta,3beta,23-trihydroxy-28-oic acid

Systematic Name

  • Olean-12-ene-28,29-dioic acid, 2,3,23-trihydroxy-11-oxo-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-

Registry Numbers

CAS Registry Number

  • 140231-40-9

System Generated Number

  • 0140231409

Structure Descriptors

InChI

1S/C31H46O8/c1-26(25(38)39-6)9-11-31(24(36)37)12-10-29(4)17(18(31)14-26)13-19(33)22-27(2)15-20(34)23(35)28(3,16-32)21(27)7-8-30(22,29)5/h13,18,20-23,32,34-35H,7-12,14-16H2,1-6H3,(H,36,37)/t18-,20+,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1

InChIKey

UDGHUYMQCJZOHS-BUPAAZKASA-N

Smiles

C1[C@@H]([C@@H]([C@](CO)(C)[C@@H]2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O)CC[C@@](C)(C(=O)OC)C[C@H]5C4=CC([C@H]3[C@@]12C)=O)O)O