β-D-Glucopyranosiduronic acid, (3β,21β)-28-(β-D-glucopyranosyloxy)-21-hydroxy-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→2)]-
CAS Registry Number®
CAS Name
β-D-Glucopyranosiduronic acid, (3β,21β)-28-(β-D-glucopyranosyloxy)-21-hydroxy-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→2)]-Molecular Formula
C54H86O25Molecular Mass
1135.25Cite this Page
β-D-Glucopyranosiduronic acid, (3β,21β)-28-(β-D-glucopyranosyloxy)-21-hydroxy-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→2)]-. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=358732-35-1 (retrieved ) (CAS RN: 358732-35-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C54H86O25/c1-49(2)16-22-21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-53(27,7)52(21,6)14-15-54(22,17-28(49)58)48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)75-47-42(78-45-37(66)34(63)31(60)24(19-56)73-45)40(39(68)41(77-47)43(69)70)76-44-36(65)33(62)30(59)23(18-55)72-44/h8,22-42,44-47,55-68H,9-20H2,1-7H3,(H,69,70)/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,44-,45-,46-,47+,51-,52+,53+,54+/m0/s1
InChIKey
InChIKey=KBENXYXTLIQDHO-GYEKFMRNSA-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]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@@H](C(O)=O)O7)CC6)[H])[H])(CC(C)(C)[C@@H](O)C3)[H]
Canonical SMILES
O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(O)CC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9O)C1O
Other Names for this Substance
- β-D-Glucopyranosiduronic acid, (3β,21β)-28-(β-D-glucopyranosyloxy)-21-hydroxy-28-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→2)]-
- Calendasaponin D
