β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-6-O-acetyl-β-D-glucopyranosyl-(1→3)-O-[O-β-D-glucopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-

CAS Registry Number®

299184-62-6

CAS Name

β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-6-O-acetyl-β-D-glucopyranosyl-(1→3)-O-[O-β-D-glucopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-

Molecular Formula

C81H126O44

Molecular Mass

1803.84

Cite this Page

β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-6-O-acetyl-β-D-glucopyranosyl-(1→3)-O-[O-β-D-glucopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=299184-62-6 (retrieved 2024-11-25) (CAS RN: 299184-62-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C81H126O44/c1-27-42(89)47(94)52(99)68(110-27)119-60-56(103)62(66(105)106)121-74(64(60)123-70-54(101)49(96)45(92)36(23-83)115-70)117-41-15-16-77(8)38(78(41,9)26-84)14-17-79(10)39(77)13-12-32-33-20-76(6,7)18-19-81(33,40(88)21-80(32,79)11)75(107)125-73-65(63(59(29(3)112-73)113-31(5)86)122-71-55(102)50(97)46(93)37(116-71)25-108-30(4)85)124-72-57(104)61(120-69-53(100)48(95)44(91)35(22-82)114-69)58(28(2)111-72)118-67-51(98)43(90)34(87)24-109-67/h12,26-29,33-65,67-74,82-83,87-104H,13-25H2,1-11H3,(H,105,106)/t27-,28-,29+,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60-,61-,62-,63-,64+,65+,67-,68-,69-,70-,71-,72-,73-,74+,77-,78-,79+,80+,81+/m0/s1

InChIKey

InChIKey=VKCJVAKTFKLQPX-AYCCAOHDSA-N

SMILES

C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](C)O2)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](OC(C)=O)[C@@H](C)O1)(=O)[C@]67[C@](C=8[C@@](C)(C[C@H]6O)[C@@]9(C)[C@](CC8)([C@]%10(C)[C@@](CC9)([C@@](C=O)(C)[C@@H](O[C@H]%11[C@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)[C@@H](O[C@H]%13[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O%13)[C@H](O)[C@@H](C(O)=O)O%11)CC%10)[H])[H])(CC(C)(C)CC7)[H]

Canonical SMILES

O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC(=O)C)C(OC%10OC(COC(=O)C)C(O)C(O)C%10O)C9OC%11OC(C)C(OC%12OCC(O)C(O)C%12O)C(OC%13OC(CO)C(O)C(O)C%13O)C%11O)C(O)CC76C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-6-O-acetyl-β-D-glucopyranosyl-(1→3)-O-[O-β-D-glucopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-

CAS INSIGHTSTM
Hourglass and a clock