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Carbenoxolone
CAS: 5697-56-3 | C34H50O7
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5697-56-3
Molecular Formula:
C34H50O7
Molecular Mass:
570.77 g/mol
Names and Synonyms:
Carbenoxolone
Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-, (3β,20β)-
Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-, hydrogen succinate
Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-, succinate
(3β,20β)-3-(3-Carboxy-1-oxopropoxy)-11-oxoolean-12-en-29-oic acid
Biogastrone
Carbenoxolone
3β-Hydroxy-11-oxoolean-12-en-30-oic acid hydrogen succinate
3-O-(β-Carboxypropionyl)-11-oxo-18β-olean-12-en-30-oic acid
Glycyrrhetinic acid hydrogen succinate
Glycyrrhetinic acid succinate
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
InChI:
InChI=1S/C34H50O7/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
Key Properties
Melting Point
292.5 °C
CAS Common Chemistry
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 | 570.77 g/mol | CAS Common Chemistry |
| 570.7670000000003 g/mol | RDKit | |
| 570.35565394 g/mol | RDKit | |
| Canonical SMILES | 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/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=OBZHEBDUNPOCJG-WBXJDKIVSA-N | CAS Common Chemistry |
| Melting Point | 292.5 °C | CAS Common Chemistry |
| Name | Carbenoxolone | CAS Common Chemistry |
| Heavy Atom Count | 41 | 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 | 6.828300000000008 | RDKit |
| Molar Refractivity | 153.8145999999998 | RDKit |
