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Molecule
Oleanolic Acid
CAS: 508-02-1 · C30H48O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 508-02-1
- Molecular Formula
- C30H48O3
- Molecular Mass
- 456.71 g/mol
Identifiers
CAS Registry Number
508-02-1
SMILES
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
MIJYXULNPSFWEK-GTOFXWBISA-N
InChI
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Names and Synonyms
- Oleanolic Acid Synonym
- Olean-12-en-28-oic acid, 3-hydroxy-, (3β)- Synonym
- Olean-12-en-28-oic acid, 3β-hydroxy- Synonym
- (3β)-3-Hydroxyolean-12-en-28-oic acid Synonym
- Caryophyllin Synonym
- Oleanolic acid Synonym
- Oleanic acid Synonym
- 3β-Hydroxyolean-12-en-28-oic acid Synonym
- Giganteumgenin C Synonym
- Virgaureagenin B Synonym
- Astrantiagenin C Synonym
- (+)-Oleanolic acid Synonym
- Gledigenin 1 Synonym
- NSC 114945 Synonym
- Oleonolic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Oleanolic acid | CAS Common Chemistry |
| Molecular Mass | 456.71 g/mol | CAS Common Chemistry |
| 456.7110000000003 g/mol | RDKit | |
| 456.711 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oleanolic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MIJYXULNPSFWEK-GTOFXWBISA-N | CAS Common Chemistry |
| Melting Point | 310 °C (decomp) | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 7.233600000000009 | RDKit |
| 7.2336 | RDKit | |
| Molar Refractivity | 132.68160000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 456.36034539599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 456.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H48O3.
