(3β,16α,21β,22α)-16,22-Bis(acetyloxy)-28-hydroxy-21-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid

CAS Registry Number®

160539-68-4

CAS Name

(3β,16α,21β,22α)-16,22-Bis(acetyloxy)-28-hydroxy-21-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid

Molecular Formula

C65H94O27

Molecular Mass

1307.43

Cite this Page

(3β,16α,21β,22α)-16,22-Bis(acetyloxy)-28-hydroxy-21-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=160539-68-4 (retrieved 2024-11-29) (CAS RN: 160539-68-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    235.5-236.5 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+/t33-,34+,35-,36+,37-,38+,39-,40+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,56-,57-,58-,59+,62-,63+,64+,65-/m0/s1

InChIKey

InChIKey=DTIRRQKBWVMPSW-ZHKVGGNISA-N

SMILES

C(O)[C@]12[C@](C=3[C@@](C)(C[C@H]1OC(C)=O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O[C@H]6[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@H]8[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)CO9)[C@@H](O)[C@@H](O)CO8)[C@H](O)[C@@H](C(O)=O)O6)CC5)[H])[H])(CC(C)(C)[C@@H](OC(/C=C/C%10=CC=CC=C%10)=O)[C@@H]2OC(C)=O)[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(OC(=O)C=CC=7C=CC=CC7)C(OC(=O)C)C6(CO)C(OC(=O)C)CC54C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OCC(O)C(O)C9OC%10OCC(O)C(O)C%10O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,16α,21β,22α)-16,22-bis(acetyloxy)-28-hydroxy-21-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-
  • β-D-Glucopyranosiduronic acid, [3β,16α,21β(E),22α]-16,22-bis(acetyloxy)-28-hydroxy-21-[(1-oxo-3-phenyl-2-propenyl)oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-
  • (3β,16α,21β,22α)-16,22-Bis(acetyloxy)-28-hydroxy-21-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid
  • Theasaponin B1

Deleted or Replaced CAS Registry Numbers

195193-70-5

CAS INSIGHTSTM
Hourglass and a clock