Catalog Number:
AG009OY3
Chemical Name:
GLYCYRRHIZICACIDMONOSODIUMSALT
CAS Number:
11052-19-0
Molecular Formula:
C42H62NaO16+
Molecular Weight:
845.9219
MDL Number:
MFCD03938959
IUPAC Name:
sodium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
InChI:
InChI=1S/C42H62O16.Na/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);/q;+1/p-1/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
InChI Key:
WRZYGPIFICWRCG-OOFFSTKBSA-M
SMILES:
O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](C([C@H]2O)O)O)[C@H](O[C@@H](C1O)C(=O)O)O[C@H]1CCC2([C@H](C1(C)C)CCC1([C@@H]2C(=O)C=C2[C@@]1(C)CCC1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.[Na+]
