6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl (2α,3β,4α,6β)-2,3,6,23-tetrahydroxyurs-12-en-28-oate

CAS Registry Number®

386223-75-2

CAS Name

6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl (2α,3β,4α,6β)-2,3,6,23-tetrahydroxyurs-12-en-28-oate

Molecular Formula

C42H68O16

Molecular Mass

828.98

Cite this Page

6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl (2α,3β,4α,6β)-2,3,6,23-tetrahydroxyurs-12-en-28-oate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=386223-75-2 (retrieved 2024-11-05) (CAS RN: 386223-75-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C42H68O16/c1-18-9-10-42(37(54)58-36-32(52)30(50)28(48)24(57-36)16-55-35-31(51)29(49)27(47)23(15-43)56-35)12-11-40(5)20(26(42)19(18)2)7-8-25-38(3)13-22(46)34(53)39(4,17-44)33(38)21(45)14-41(25,40)6/h7,18-19,21-36,43-53H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-,36+,38-,39+,40-,41-,42+/m1/s1

InChIKey

InChIKey=JSQCMNXZFPMWES-WRBXKWMASA-N

SMILES

C(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]34[C@](C=5[C@@](C)(CC3)[C@@]6(C)[C@](CC5)([C@]7(C)[C@@]([C@H](O)C6)([C@@](CO)(C)[C@@H](O)[C@H](O)C7)[H])[H])([C@@H](C)[C@H](C)CC4)[H]

Canonical SMILES

O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C34CCC(C)C(C)C4C5=CCC6C7(C)CC(O)C(O)C(C)(CO)C7C(O)CC6(C)C5(C)CC3

Other Names for this Substance

  • Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (2α,3β,4α,6β)-
  • 6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl (2α,3β,4α,6β)-2,3,6,23-tetrahydroxyurs-12-en-28-oate
  • Centellasaponin B

CAS INSIGHTSTM
Abstract Background of Blurry Golden Particles