Primulic acid sodium salt

Structural Information

Molecular Formula

C₅₄H₈₈O₂₃

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC5CC[C@]6(C(C5(C)C)CC[C@@]7(C6CC=C8[C@]7(C[C@@H]([C@@]9([C@@H]8CC(CC9)(C)C)CO)O)C)C)C)O)O)O)O)O

InChI

InChI=1S/C54H88O23/c1-22-31(59)34(62)39(67)45(70-22)75-43-38(66)37(65)41(74-48(43)77-47-42(36(64)33(61)26(20-56)72-47)76-46-40(68)35(63)32(60)25(19-55)71-46)44(69)73-30-12-13-51(6)27(50(30,4)5)11-14-52(7)28(51)10-9-23-24-17-49(2,3)15-16-54(24,21-57)29(58)18-53(23,52)8/h9,22,24-43,45-48,55-68H,10-21H2,1-8H3/t22-,24+,25+,26+,27?,28?,29-,30?,31-,32+,33-,34+,35-,36-,37+,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,51-,52+,53+,54+/m0/s1

InChIKey

VXLKHUJEBDOBSV-OOZOVMMFSA-N

Compound name

[(6aR,6bS,8S,8aS,12aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylate

Related CIDs

• CID 23695983