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Bernardioside A

Catalog Number
ANC05150

Product Name
Bernardioside A

Structure

CAS Number
121368-52-3

IUPAC Name
(4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Synonyms
3-O-beta-D-Glucopyranosylpolygalacicacid; Polygalacicacid3-O-beta-D-glucopyranoside

Molecular Formula
C36H58O11

Molecular Weight
666.849

Purity
>98%

Solubility
Soluble in DMSO

SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C

InChI
InChI=1S/C36H58O11/c1-31(2)11-12-36(30(44)45)19(13-31)18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-34(23,5)35(18,6)15-24(36)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19-,20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1

InChI Key
XFVGJHHHDVZQFB-FWVVSBQTSA-N

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