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18Α-Glycyrrhetinic Acid
CAS: 1449-05-4 | C30H46O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1449-05-4
Molecular Formula:
C30H46O4
Molecular Mass:
470.69 g/mol
Names and Synonyms:
18Α-Glycyrrhetinic Acid
Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3β,18α,20β)-
18α-Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-
(3β,18α,20β)-3-Hydroxy-11-oxoolean-12-en-29-oic acid
18α-Glycyrrhetic acid
18α-Glycyrrhetinic acid
18-Isoglycyrrhetinic acid
β-Glycyrrhetinic acid
STX 353
NSC 35350
Identifiers:
SMILES:
CC1(C)[C@@H](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/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1
Key Properties
Melting Point
296 °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 | 470.69 g/mol | CAS Common Chemistry |
| 470.6940000000004 g/mol | RDKit | |
| 470.339609952 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MPDGHEJMBKOTSU-PMTKVOBESA-N | CAS Common Chemistry |
| Melting Point | 296 °C | CAS Common Chemistry |
| Name | 18α-Glycyrrhetinic acid | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 6.412600000000007 | RDKit |
| Molar Refractivity | 133.07160000000002 | RDKit |
