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Carbenoxolone Sodium
CAS: 7421-40-1 | C34H50Na2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7421-40-1
Molecular Formula:
C34H50Na2O7
Molecular Mass:
616.75 g/mol
Names and Synonyms:
Carbenoxolone Sodium
Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-, sodium salt (1:2), (3β,20β)-
Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-, hydrogen succinate, disodium salt
Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-, disodium salt, (3β,20β)-
Carbenoxolone sodium
Sodium carbenoxolone
Glycyrrhetinic acid hydrogen succinate disodium salt
Carbenoxolone sodium salt
Glycyrrhetinic acid succinate disodium salt
Carbenoxolone disodium
Glycyrrhetic acid hydrosuccinate disodium salt
Disodium glycyrrhetic acid hemisuccinate
Disodium glycyrrhetinyl succinate
Carbenoxolone disodium salt
3-(Succinyloxy)glycyrrhetic acid disodium salt
Carbenoxalone disodium salt
Ulcus-Tablinen
Neogel
Pyrogastrone
Duogastrone
Sanodin
Carbenoxalone sodium
Bioral
Identifiers:
SMILES:
CC1(C)[C@@H](OC(=O)CCC(=O)O)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].[Na]
InChI:
InChI=1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/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 | 616.75 g/mol | CAS Common Chemistry |
| 616.7470000000003 g/mol | RDKit | |
| 616.3351925000001 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CCC(=O)OC1CCC2(C)C3C(=O)C=C4C5CC(C(=O)O)(C)CCC5(C)CCC4(C)C3(C)CCC2C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OUNBBVKBERWKFE-SBBGFIFASA-N | CAS Common Chemistry |
| Name | Carbenoxolone sodium | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 117.97000000000001 Ų | RDKit |
| LogP | 6.066700000000006 | RDKit |
| Molar Refractivity | 165.32259999999965 | RDKit |
