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Oleanolic Acid Acetate
CAS: 4339-72-4 | C32H50O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4339-72-4
Molecular Formula:
C32H50O4
Molecular Mass:
498.75 g/mol
Names and Synonyms:
Oleanolic Acid Acetate
Olean-12-en-28-oic acid, 3-(acetyloxy)-, (3β)-
Olean-12-en-28-oic acid, 3β-hydroxy-, acetate
Oleanolic acid, acetyl-
(3β)-3-(Acetyloxy)olean-12-en-28-oic acid
Acetyloleanolic acid
O-Acetyloleanolic acid
3-O-Acetyloleanolic acid
3β-Acetyloleanolic acid
Oleanolic acetate
Oleanolic acid acetate
3-Acetyloleanolic acid
3β-Acetoxyolean-12-en-28-oic acid
3-Acetoxyoleanolic acid
Oleanolic acid 3-O-acetate
Oleanolic acid 3β-acetate
3β-Acetoxyolean-12-en-28-acid
Oleanolic acid 3-acetate
Identifiers:
SMILES:
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChI:
InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1
Key Properties
Melting Point
264-265 °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 | 498.75 g/mol | CAS Common Chemistry |
| 498.7480000000005 g/mol | RDKit | |
| 498.37091007999993 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2(C)C3CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC4(C)C3(C)CCC2C1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RIXNFYQZWDGQAE-DFHVBEEKSA-N | CAS Common Chemistry |
| Melting Point | 264-265 °C | CAS Common Chemistry |
| Name | Oleanolic acid acetate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 7.80440000000001 | RDKit |
| Molar Refractivity | 142.22879999999992 | RDKit |
