β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-6-O-acetyl-β-D-glucopyranosyl-(1→3)-O-[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®

299184-61-5

CAS Name

β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-6-O-acetyl-β-D-glucopyranosyl-(1→3)-O-[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

C75H116O39

Molecular Mass

1641.70

Cite this Page

β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-6-O-acetyl-β-D-glucopyranosyl-(1→3)-O-[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=299184-61-5 (retrieved 2024-11-25) (CAS RN: 299184-61-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C75H116O39/c1-26-40(82)44(86)49(91)63(101-26)109-56-53(95)57(61(96)97)110-68(59(56)112-65-50(92)45(87)42(84)34(22-76)105-65)107-39-15-16-71(8)36(72(39,9)25-77)14-17-73(10)37(71)13-12-31-32-20-70(6,7)18-19-75(32,38(81)21-74(31,73)11)69(98)114-67-60(113-64-52(94)47(89)54(27(2)102-64)108-62-48(90)41(83)33(80)23-100-62)58(55(28(3)103-67)104-30(5)79)111-66-51(93)46(88)43(85)35(106-66)24-99-29(4)78/h12,25-28,32-60,62-68,76,80-95H,13-24H2,1-11H3,(H,96,97)/t26-,27-,28+,32-,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+,62-,63-,64-,65-,66-,67-,68+,71-,72-,73+,74+,75+/m0/s1

InChIKey

InChIKey=YZXHDUJUOVKVIS-UTBQUYCGSA-N

SMILES

C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](C)O2)[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](OC(C)=O)[C@@H](C)O1)(=O)[C@]56[C@](C=7[C@@](C)(C[C@H]5O)[C@@]8(C)[C@](CC7)([C@]9(C)[C@@](CC8)([C@@](C=O)(C)[C@@H](O[C@H]%10[C@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@@H](O[C@H]%12[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O%12)[C@H](O)[C@@H](C(O)=O)O%10)CC9)[H])[H])(CC(C)(C)CC6)[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)C6CC=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(O)C%11O)C(O)CC7(C)C6(C)CCC15

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-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)]-

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