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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
Names and Synonyms:
Betulinic Acid
Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3β)-
Mairin
Lup-20(29)-en-28-oic acid, 3β-hydroxy-
3aH-Cyclopenta[a]chrysene, lup-20(29)-en-28-oic acid deriv.
(3β)-3-Hydroxylup-20(29)-en-28-oic acid
Betulinic acid
Betulic acid
3β-Hydroxylup-20(29)-en-28-oic acid
(+)-Betulinic acid
β-Betulinic acid
NSC 113090
Lupatic acid
Identifiers:
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:
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
Key Properties
Melting Point
303 °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 | 456.71 g/mol | CAS Common Chemistry |
| 456.7110000000003 g/mol | RDKit | |
| 456.36034539599996 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 |
| Molar Refractivity | 132.61160000000004 | RDKit |
