1. Primary Information
| English name: | Glycyrrhizic acid methyl ester |
| CAS No.: | 104191-95-9 |
| Molecular formula: | C43H62O16-2 |
| Molecular weight: | 834.9 g/mol |
| SMILES: | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)OC)C)C)C)C |
| Structural class: | |
| Other identifiers: |
GAMME glycyrrhizic acid methyl ester methyl glycyrrhizate |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | HPLC≥98% | 3200 | 2-8°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-methoxycarbonyl-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]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
4.2 InChI
InChI=1S/C43H64O16/c1-38(2)22-9-12-43(7)32(21(44)17-19-20-18-40(4,37(54)55-8)14-13-39(20,3)15-16-42(19,43)6)41(22,5)11-10-23(38)56-36-31(27(48)26(47)30(58-36)34(52)53)59-35-28(49)24(45)25(46)29(57-35)33(50)51/h17,20,22-32,35-36,45-49H,9-16,18H2,1-8H3,(H,50,51)(H,52,53)/p-2/t20-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36-,39+,40-,41-,42+,43+/m0/s1
4.3 InChIKey
CAKDFKUXFMLCAR-UIOGXPPZSA-L
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)OC)C)C)C)C
4.5 Isomeric SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)OC
