Back to Search
Molecule
Betulinic Acid
CAS: 472-15-1 · C30H48O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 472-15-1
- Molecular Formula
- C30H48O3
- Molecular Mass
- 456.71 g/mol
Identifiers
CAS Registry Number
472-15-1
SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI Key
QGJZLNKBHJESQX-FZFNOLFKSA-N
InChI
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
Names and Synonyms
- Betulinic Acid Synonym
- Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3β)- Synonym
- Mairin Synonym
- Lup-20(29)-en-28-oic acid, 3β-hydroxy- Synonym
- 3aH-Cyclopenta[a]chrysene, lup-20(29)-en-28-oic acid deriv. Synonym
- (3β)-3-Hydroxylup-20(29)-en-28-oic acid Synonym
- Betulinic acid Synonym
- Betulic acid Synonym
- 3β-Hydroxylup-20(29)-en-28-oic acid Synonym
- (+)-Betulinic acid Synonym
- β-Betulinic acid Synonym
- NSC 113090 Synonym
- Lupatic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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/Betulinic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QGJZLNKBHJESQX-FZFNOLFKSA-N | CAS Common Chemistry |
| Melting Point | 303 °C | CAS Common Chemistry |
| Name | Betulinic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 7.089500000000009 | RDKit |
| 7.0895 | RDKit | |
| Molar Refractivity | 132.61160000000004 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
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.
External Resources
Convert
Quick conversion
MW = 456.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H48O3.
