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Molecule
Glycyrrhizic Acid
CAS: 1405-86-3 · C42H62O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1405-86-3
- Molecular Formula
- C42H62O16
- Molecular Mass
- 822.94 g/mol
Identifiers
CAS Registry Number
1405-86-3
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
InChI Key
LPLVUJXQOOQHMX-QWBHMCJMSA-N
InChI
InChI=1S/C42H62O16/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
Names and Synonyms
- Glycyrrhizic Acid Synonym
- α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl- Synonym
- Glycyrrhizic acid Synonym
- 30-Noroleanane, α-D-glucopyranosiduronic acid deriv. Synonym
- (3β,20β)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-α-D-glucopyranosiduronic acid Synonym
- Glycyrrhizin Synonym
- Glycyrrhizinic acid Synonym
- Glycyrrhetinic acid glycoside Synonym
- Glycyron Synonym
- β-Glycyrrhizin Synonym
- 18β-Glycyrrhizic acid Synonym
- Potenlini Synonym
- NSC 167409 Synonym
- NSC 234419 Synonym
- 18β-Glycyrrhizinic acid Synonym
- Gancaotiansu Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 822.94 g/mol | CAS Common Chemistry |
| 822.9419999999996 g/mol | RDKit | |
| 822.942 g/mol | RDKit | |
| Canonical SMILES | 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/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=LPLVUJXQOOQHMX-QWBHMCJMSA-N | CAS Common Chemistry |
| Melting Point | 220 °C (decomp) | CAS Common Chemistry |
| Name | Glycyrrhizic acid | CAS Common Chemistry |
| Heavy Atom Count | 58 | 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 |
| 267.04 Ų | RDKit | |
| LogP | 2.245600000000003 | RDKit |
| 2.2456 | RDKit | |
| Molar Refractivity | 199.4383999999995 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 822.403785904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 822.94 g/mol. Edit any field — others recompute live.
