β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→2)]-, octyl ester
CAS Registry Number®
CAS Name
β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→2)]-, octyl esterMolecular Formula
C61H100O23Molecular Mass
1201.43Cite this Page
β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→2)]-, octyl ester. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=256531-73-4 (retrieved ) (CAS RN: 256531-73-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C61H100O23/c1-9-10-11-12-13-14-25-76-50(74)48-46(73)47(81-52-44(71)41(68)39(66)33(27-62)78-52)49(83-51-43(70)38(65)32(64)29-77-51)54(82-48)80-37-18-19-58(6)35(57(37,4)5)17-20-60(8)36(58)16-15-30-31-26-56(2,3)21-23-61(31,24-22-59(30,60)7)55(75)84-53-45(72)42(69)40(67)34(28-63)79-53/h15,31-49,51-54,62-73H,9-14,16-29H2,1-8H3/t31-,32+,33+,34+,35-,36+,37-,38-,39-,40+,41-,42-,43+,44+,45+,46-,47-,48-,49+,51-,52-,53-,54+,58-,59+,60+,61-/m0/s1
InChIKey
InChIKey=PKAOTQKSZUSYAI-VEQXTZTBSA-N
SMILES
C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)(C(C)(C)[C@@H](O[C@H]7[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)CO8)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@@H](C(OCCCCCCCC)=O)O7)CC6)[H])[H])(CC(C)(C)CC3)[H]
Canonical SMILES
O=C(OCCCCCCCC)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(OC8OCC(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9O)C1O
Other Names for this Substance
- β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→2)]-, octyl ester
- Araloside S1
