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Ursonic Acid
CAS: 6246-46-4 | C30H46O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6246-46-4
Molecular Formula:
C30H46O3
Molecular Mass:
454.70 g/mol
Names and Synonyms:
Ursonic Acid
Urs-12-en-28-oic acid, 3-oxo-
3-Oxours-12-en-28-oic acid
Ursonic acid
3-Ketoursolic acid
Identifiers:
SMILES:
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChI:
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1
Key Properties
Melting Point
284-285 °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 | 454.70 g/mol | CAS Common Chemistry |
| 454.69500000000033 g/mol | RDKit | |
| 454.34469533199996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MUCRYNWJQNHDJH-OADIDDRXSA-N | CAS Common Chemistry |
| Melting Point | 284-285 °C | CAS Common Chemistry |
| Name | Ursonic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 7.297700000000009 | RDKit |
| Molar Refractivity | 131.61180000000004 | RDKit |
