(3β,4α,16β,20β,21β)-3,16,23-Trihydroxy-21-[[2-(methylamino)benzoyl]oxy]-12-oxooleanan-29-al

CAS Registry Number®

90578-35-1
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CAS Name

(3β,4α,16β,20β,21β)-3,16,23-Trihydroxy-21-[[2-(methylamino)benzoyl]oxy]-12-oxooleanan-29-al

Molecular Formula

C38H55NO7

Molecular Mass

637.85

Cite this Page

(3β,4α,16β,20β,21β)-3,16,23-Trihydroxy-21-[[2-(methylamino)benzoyl]oxy]-12-oxooleanan-29-al.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=90578-35-1 (retrieved 2024-09-20) (CAS RN: 90578-35-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3/t23-,26+,27+,28-,29-,30-,31-,33-,34-,35-,36-,37+,38+/m0/s1

InChIKey

InChIKey=DESUBBPDSFNHTF-LRPINCQGSA-N

SMILES

C[C@]12[C@@]3(C)[C@@]([C@]4([C@@](C)([C@@H](O)C3)C[C@H](OC(=O)C5=C(NC)C=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=CC6NC

Other Names for this Substance

  • Oleanan-29-al, 3,16,23-trihydroxy-21-[[2-(methylamino)benzoyl]oxy]-12-oxo-, (3β,4α,16β,20β,21β)-
  • (3β,4α,16β,20β,21β)-3,16,23-Trihydroxy-21-[[2-(methylamino)benzoyl]oxy]-12-oxooleanan-29-al
  • Avenestergenin A 1