Oleanan-29-al, 21-(benzoyloxy)-3,16,23-trihydroxy-12-oxo-, (3β,4α,16β,20β,21β)-

CAS Registry Number®

90578-34-0

CAS Name

Oleanan-29-al, 21-(benzoyloxy)-3,16,23-trihydroxy-12-oxo-, (3β,4α,16β,20β,21β)-

Molecular Formula

C37H52O7

Molecular Mass

608.80

Cite this Page

Oleanan-29-al, 21-(benzoyloxy)-3,16,23-trihydroxy-12-oxo-, (3β,4α,16β,20β,21β)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=90578-34-0 (retrieved 2024-11-25) (CAS RN: 90578-34-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C37H52O7/c1-32(20-38)17-23-30-24(40)16-26-33(2)14-13-27(41)35(4,21-39)25(33)12-15-36(26,5)37(30,6)18-28(42)34(23,3)19-29(32)44-31(43)22-10-8-7-9-11-22/h7-11,20,23,25-30,39,41-42H,12-19,21H2,1-6H3/t23-,25+,26+,27-,28-,29-,30-,32-,33-,34-,35-,36+,37+/m0/s1

InChIKey

InChIKey=JRDPVKHVHJVBRF-CQBMYXMGSA-N

SMILES

C[C@]12[C@@]3(C)[C@@]([C@]4([C@@](C)([C@@H](O)C3)C[C@H](OC(=O)C5=CC=CC=C5)[C@@](C=O)(C)C4)[H])(C(=O)C[C@@]1([C@]6(C)[C@@](CC2)([C@@](CO)(C)[C@@H](O)CC6)[H])[H])[H]

Canonical SMILES

O=CC1(C)CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C=6C=CC=CC6

Other Names for this Substance

  • Oleanan-29-al, 21-(benzoyloxy)-3,16,23-trihydroxy-12-oxo-, (3β,4α,16β,20β,21β)-
  • Avenestergenin A 2

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