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Substance Name: Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3beta,4alpha)-
RN: 20137-37-5
InChIKey: YLHQFGOOMKJFLP-LTFXOGOQSA-N

Note

  • Isolated from Mussaenda Pubescens.

Molecular Formula

  • C30-H48-O5

Molecular Weight

  • 488.7042
 
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Names and Synonyms

Synonyms

  • (3beta,4alpha)-3,19,23-Trihydroxyurs-12-en-28-oic acid
  • Rotundic acid

Systematic Name

  • Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3beta,4alpha)-

Registry Numbers

CAS Registry Number

  • 20137-37-5

System Generated Number

  • 0020137375

Structure Descriptors

InChI

1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1

InChIKey

YLHQFGOOMKJFLP-LTFXOGOQSA-N

Smiles

[C@@]12([C@]3([C@@H]([C@@]4([C@@H](CC3)[C@@]([C@H](CC4)O)(CO)C)C)CC=C1[C@H]1[C@@](CC2)(CC[C@H]([C@@]1(C)O)C)C(=O)O)C)C