(3β,4β)-28-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid

CAS Registry Number®

209802-42-6

CAS Name

(3β,4β)-28-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid

Molecular Formula

C60H96O28

Molecular Mass

1265.39

Cite this Page

(3β,4β)-28-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=209802-42-6 (retrieved 2025-03-15) (CAS RN: 209802-42-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C60H96O28/c1-23-32(64)36(68)42(74)49(79-23)85-45-38(70)34(66)27(20-61)81-51(45)87-47-41(73)40(72)44(48(76)77)84-53(47)83-31-12-13-56(5)29(57(31,6)22-63)11-14-59(8)30(56)10-9-25-26-19-55(3,4)15-17-60(26,18-16-58(25,59)7)54(78)88-52-46(39(71)35(67)28(21-62)82-52)86-50-43(75)37(69)33(65)24(2)80-50/h9,23-24,26-47,49-53,61-75H,10-22H2,1-8H3,(H,76,77)/t23-,24-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44-,45+,46+,47+,49-,50-,51-,52-,53+,56-,57+,58+,59+,60-/m0/s1

InChIKey

InChIKey=BHKRIROTIBILJW-WHOWREOASA-N

SMILES

C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1)(=O)[C@]34[C@](C=5[C@@](C)(CC3)[C@@]6(C)[C@](CC5)([C@]7(C)[C@@](CC6)([C@](CO)(C)[C@@H](O[C@H]8[C@H](O[C@H]9[C@H](O[C@H]%10[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O%10)[C@@H](O)[C@@H](O)[C@@H](CO)O9)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O8)CC7)[H])[H])(CC(C)(C)CC4)[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)CCC54C)C2(C)CO)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4β)-28-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-
  • (3β,4β)-28-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid
  • Lablaboside C

CAS INSIGHTSTM
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