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Molecule
Ammonium Glycyrrhizinate
CAS: 1407-03-0 · C42H65NO16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1407-03-0
- Molecular Formula
- C42H65NO16
- Molecular Mass
- 839.97 g/mol
Identifiers
CAS Registry Number
1407-03-0
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.N
InChI Key
ILRKKHJEINIICQ-OOFFSTKBSA-N
InChI
InChI=1S/C42H62O16.H3N/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);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
Names and Synonyms
- Ammonium Glycyrrhizinate Synonym
- α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, ammonium salt (1:1) Synonym
- α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, monoammonium salt Synonym
- 30-Noroleanane, α-D-glucopyranosiduronic acid deriv. Synonym
- Ammonium glycyrrhizinate Synonym
- Glycyrrhizic acid ammonium salt Synonym
- Glycyrrhizin ammonium salt Synonym
- Monoammonium glycyrrhizinate Synonym
- Glycyrram Synonym
- Glycamil Synonym
- 18β-Glycyrrhizic acid monoammonium salt Synonym
- Monoammonium glycyrrhizate Synonym
- Glycyrrhizin monoammonium salt Synonym
- Ammonium glycyrrhizate Synonym
- Glycyrrhizic acid monoammonium salt Synonym
- Glycymin Synonym
- NSC 2800 Synonym
- NSC 35348 Synonym
- Magnasweet Synonym
- (+)-Glycyram Synonym
- Monoammonium 18β-glycyrrhizinate Synonym
- Glycyron ammonium salt Synonym
- Glycyron monoammonium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 839.97 g/mol | CAS Common Chemistry |
| 839.9729999999995 g/mol | RDKit | |
| 839.973 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.N | CAS Common Chemistry |
| InChI | InChI=1S/C42H62O16.H3N/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);1H3/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=ILRKKHJEINIICQ-OOFFSTKBSA-N | CAS Common Chemistry |
| Name | Ammonium glycyrrhizinate | CAS Common Chemistry |
| Heavy Atom Count | 59 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 302.03999999999996 Ų | RDKit |
| 302.04 Ų | RDKit | |
| 279.04 Ų | chempirical lib | |
| LogP | 2.407600000000004 | RDKit |
| 2.4076 | RDKit | |
| Molar Refractivity | 204.4604999999995 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 839.4303349999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 839.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C42H65NO16.
