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Molecule
11-Keto-Β-Boswellic Acid
CAS: 17019-92-0 · C30H46O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17019-92-0
- Molecular Formula
- C30H46O4
- Molecular Mass
- 470.69 g/mol
Identifiers
CAS Registry Number
17019-92-0
SMILES
C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChI Key
YIMHGPSYDOGBPI-YZCVQEKWSA-N
InChI
InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1
Names and Synonyms
- 11-Keto-Β-Boswellic Acid Systematic Name
- Urs-12-en-23-oic acid, 3-hydroxy-11-oxo-, (3α,4β)- Synonym
- Urs-12-en-24-oic acid, 3α-hydroxy-11-oxo- Synonym
- (3α,4β)-3-Hydroxy-11-oxours-12-en-23-oic acid Synonym
- 11-Oxo-β-boswellic acid Synonym
- 11-Keto-β-boswellic acid Synonym
- 11-keto-β-Boswellic Synonym
- KBA (keto boswellic acid) Synonym
- 11-keto-β-Boswellic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.69 g/mol | CAS Common Chemistry |
| 470.69400000000036 g/mol | RDKit | |
| 470.694 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C)C(O)CCC2(C)C3C(=O)C=C4C5C(C)C(C)CCC5(C)CCC4(C)C3(C)CCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YIMHGPSYDOGBPI-YZCVQEKWSA-N | CAS Common Chemistry |
| Melting Point | 194-195 °C (decomp) | CAS Common Chemistry |
| Name | 11-Keto-β-boswellic acid | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 6.2685000000000075 | RDKit |
| 6.2685 | RDKit | |
| Molar Refractivity | 133.00160000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 470.33960995199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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 = 470.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H46O4.
