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3-O-Acetylursolic Acid
CAS: 7372-30-7 | C32H50O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7372-30-7
Molecular Formula:
C32H50O4
Molecular Mass:
498.75 g/mol
Names and Synonyms:
3-O-Acetylursolic Acid
Urs-12-en-28-oic acid, 3-(acetyloxy)-, (3β)-
Urs-12-en-28-oic acid, 3β-hydroxy-, acetate
(3β)-3-(Acetyloxy)urs-12-en-28-oic acid
Ursolic acid acetate
Acetylursolic acid
3-O-Acetylursolic acid
Ursolic acetate
Ursolic acid 3-O-acetate
Ursolic acid 3-acetate
3-Acetylursolic acid
Identifiers:
SMILES:
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChI:
InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1
Key Properties
Melting Point
279-280 °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=C4C5C(C)C(C)CCC5(C(=O)O)CCC4(C)C3(C)CCC2C1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PHFUCJXOLZAQNH-OTMOLZNZSA-N | CAS Common Chemistry |
| Melting Point | 279-280 °C | CAS Common Chemistry |
| Name | 3-O-Acetylursolic acid | 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 | 7.660300000000009 | RDKit |
| Molar Refractivity | 142.15879999999993 | RDKit |
