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Sodium Glycyrrhizinate
CAS: 56649-78-6 | C42H62NaO16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56649-78-6
Molecular Formula:
C42H62NaO16
Molecular Mass:
845.93 g/mol
Names and Synonyms:
Sodium Glycyrrhizinate
α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, sodium salt (1:?)
α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, sodium salt
Sodium glycyrrhizate
Sodium glycyrrhizinate
Identifiers:
SMILES:
CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.[Na]
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);/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 845.93 g/mol | CAS Common Chemistry |
| 845.9319999999996 g/mol | RDKit | |
| 845.393555184 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O | CAS Common Chemistry |
| 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);/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KMLYQOUDRJQHIQ-OOFFSTKBSA-N | CAS Common Chemistry |
| Name | Sodium glycyrrhizinate | CAS Common Chemistry |
| Heavy Atom Count | 59 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 267.03999999999996 Ų | RDKit |
| LogP | 1.864800000000004 | RDKit |
| Molar Refractivity | 205.19239999999948 | RDKit |
