O-6-Deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl (2α,3β,6β)-2,3,6-trihydroxyurs-12-en-28-oate

CAS Registry Number®

386223-76-3

CAS Name

O-6-Deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl (2α,3β,6β)-2,3,6-trihydroxyurs-12-en-28-oate

Molecular Formula

C48H78O19

Molecular Mass

959.12

Cite this Page

O-6-Deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl (2α,3β,6β)-2,3,6-trihydroxyurs-12-en-28-oate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=386223-76-3 (retrieved 2025-03-14) (CAS RN: 386223-76-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C48H78O19/c1-19-11-12-48(14-13-46(7)22(28(48)20(19)2)9-10-27-45(6)15-24(51)39(60)44(4,5)38(45)23(50)16-47(27,46)8)43(61)67-42-35(58)32(55)30(53)26(65-42)18-62-40-36(59)33(56)37(25(17-49)64-40)66-41-34(57)31(54)29(52)21(3)63-41/h9,19-21,23-42,49-60H,10-18H2,1-8H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39+,40-,41+,42+,45-,46-,47-,48+/m1/s1

InChIKey

InChIKey=SOOVZDUBVGGAAJ-MIZJYBFXSA-N

SMILES

C(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]45[C@](C=6[C@@](C)(CC4)[C@@]7(C)[C@](CC6)([C@]8(C)[C@@]([C@H](O)C7)(C(C)(C)[C@@H](O)[C@H](O)C8)[H])[H])([C@@H](C)[C@H](C)CC5)[H]

Canonical SMILES

O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)C(C)C5C6=CCC7C8(C)CC(O)C(O)C(C)(C)C8C(O)CC7(C)C6(C)CC4

Other Names for this Substance

  • Urs-12-en-28-oic acid, 2,3,6-trihydroxy-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (2α,3β,6β)-
  • O-6-Deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl (2α,3β,6β)-2,3,6-trihydroxyurs-12-en-28-oate
  • Centellasaponin C

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