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Molecule
Acetyl-11-Keto-Β-Boswellic Acid
CAS: 67416-61-9 · C32H48O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67416-61-9
- Molecular Formula
- C32H48O5
- Molecular Mass
- 512.73 g/mol
Identifiers
CAS Registry Number
67416-61-9
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 Key
HMMGKOVEOFBCAU-BCDBGHSCSA-N
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
Names and Synonyms
- Acetyl-11-Keto-Β-Boswellic Acid Synonym
- Urs-12-en-23-oic acid, 3-(acetyloxy)-11-oxo-, (3α,4β)- Synonym
- (3α,4β)-3-(Acetyloxy)-11-oxours-12-en-23-oic acid Synonym
- Acetyl-11-oxo-β-boswellic acid Synonym
- AKBA Synonym
- Acetyl-11-keto-β-boswellic acid Synonym
- 3-Acetyl-11-keto-β-boswellic acid Synonym
- 11-keto-β-boswellic acid acetate Synonym
- 3α-Acetyl-11-keto-β-boswellic acid Synonym
- 3-O-Acetyl-11-keto-β-boswellic acid Synonym
- 3α-Acetoxy-11-oxo-12-ursen-24-oic acid Synonym
- Acetylketo-β-boswellic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 512.73 g/mol | CAS Common Chemistry |
| 512.7310000000004 g/mol | RDKit | |
| 512.731 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 |
| 6.8393 | RDKit | |
| Molar Refractivity | 142.54879999999994 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8438 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 512.3501746359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 512.73 g/mol. Edit any field — others recompute live.
