Description
IUPAC Name: (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
InChI: InChI=1S/C37H56O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,19,21-28,30,39-41H,9-18H2,1-7H3,(H,43,44)/t21-,22+,23+,24-,25-,26-,27+,28-,30+,33-,34-,35+,36+,37-/m0/s1
InChIKey: LHZZULHOQSQSJN-UPGAAKEKSA-N
Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C)C2C1)C)C(=O)O)C
Isomeric SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O
Synonyms: gypsogenin-3-O-glucuronide; 96553-02-5; Methyl gypsogenin 3-O-beta-D-glucuronopyranoside; (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid; HY-N1439; AKOS037515114; AC-34777; DA-65389; …
Botanical Source: Gypsophila paniculata Linn .