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Acetyl-11-Keto-Β-Boswellic Acid
CAS: 67416-61-9 | C32H48O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67416-61-9
Molecular Formula:
C32H48O5
Molecular Mass:
512.73 g/mol
Names and Synonyms:
Acetyl-11-Keto-Β-Boswellic Acid
Urs-12-en-23-oic acid, 3-(acetyloxy)-11-oxo-, (3α,4β)-
(3α,4β)-3-(Acetyloxy)-11-oxours-12-en-23-oic acid
Acetyl-11-oxo-β-boswellic acid
AKBA
Acetyl-11-keto-β-boswellic acid
3-Acetyl-11-keto-β-boswellic acid
11-keto-β-boswellic acid acetate
3α-Acetyl-11-keto-β-boswellic acid
3-O-Acetyl-11-keto-β-boswellic acid
3α-Acetoxy-11-oxo-12-ursen-24-oic acid
Acetylketo-β-boswellic acid
Identifiers:
SMILES:
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChI:
InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1
Key Properties
Melting Point
262-265 °C (decomp) @ Solvent: Methanol, Water
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 | 512.73 g/mol | CAS Common Chemistry |
| 512.7310000000004 g/mol | RDKit | |
| 512.3501746359999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2(C)C3C(=O)C=C4C5C(C)C(C)CCC5(C)CCC4(C)C3(C)CCC2C1(C(=O)O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HMMGKOVEOFBCAU-BCDBGHSCSA-N | CAS Common Chemistry |
| Melting Point | 262-265 °C (decomp) @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | Acetyl-11-keto-β-boswellic acid | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.67 Ų | RDKit |
| LogP | 6.839300000000008 | RDKit |
| Molar Refractivity | 142.54879999999994 | RDKit |
