(3β,4α,16α,21β,22α)-22-(Acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-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®
CAS Name
(3β,4α,16α,21β,22α)-22-(Acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-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 acidMolecular Formula
C59H92O27Molecular Mass
1233.35Cite this Page
(3β,4α,16α,21β,22α)-22-(Acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-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=259748-69-1 (retrieved ) (CAS RN: 259748-69-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1
InChIKey
InChIKey=HICOALDSJLSGOF-MWQJAWBESA-N
SMILES
C(O)[C@]12[C@](C=3[C@@](C)(C[C@H]1O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](CO)(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)/C)=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)C)C(OC(=O)C)C6(CO)C(O)CC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OCC(O)C(O)C8OC9OCC(O)C(O)C9O)C1O
Other Names for this Substance
- β-D-Glucopyranosiduronic acid, (3β,4α,16α,21β,22α)-22-(acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-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,4α,16α,21β,22α)-22-(acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]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,4α,16α,21β,22α)-22-(Acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-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
- Assamsaponin D