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Molecule
3-O-Acetylursolic Acid
CAS: 7372-30-7 · C32H50O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7372-30-7
- Molecular Formula
- C32H50O4
- Molecular Mass
- 498.75 g/mol
Identifiers
CAS Registry Number
7372-30-7
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 Key
PHFUCJXOLZAQNH-OTMOLZNZSA-N
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
Names and Synonyms
- 3-O-Acetylursolic Acid Synonym
- Urs-12-en-28-oic acid, 3-(acetyloxy)-, (3β)- Synonym
- Urs-12-en-28-oic acid, 3β-hydroxy-, acetate Synonym
- (3β)-3-(Acetyloxy)urs-12-en-28-oic acid Synonym
- Ursolic acid acetate Synonym
- Acetylursolic acid Synonym
- 3-O-Acetylursolic acid Synonym
- Ursolic acetate Synonym
- Ursolic acid 3-O-acetate Synonym
- Ursolic acid 3-acetate Synonym
- 3-Acetylursolic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 498.75 g/mol | CAS Common Chemistry |
| 498.7480000000005 g/mol | RDKit | |
| 498.748 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 |
| 63.6 Ų | RDKit | |
| LogP | 7.660300000000009 | RDKit |
| 7.6603 | RDKit | |
| Molar Refractivity | 142.15879999999993 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 498.37091007999993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 498.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C32H50O4.
