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Molecule
Beta-Boswellic Acid
CAS: 631-69-6 · C30H48O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 631-69-6
- Molecular Formula
- C30H48O3
- Molecular Mass
- 456.71 g/mol
Identifiers
CAS Registry Number
631-69-6
SMILES
C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[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
NBGQZFQREPIKMG-PONOSELZSA-N
InChI
InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1
Names and Synonyms
- Beta-Boswellic Acid Common Name
- Urs-12-en-23-oic acid, 3-hydroxy-, (3α,4β)- Synonym
- Urs-12-en-24-oic acid, 3α-hydroxy- Synonym
- β-Boswellic acid Synonym
- (3α,4β)-3-Hydroxyurs-12-en-23-oic acid Synonym
- 3α-Hydroxyurs-12-en-24-oic acid Synonym
- beta-Boswellic 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 | |
| Canonical SMILES | O=C(O)C1(C)C(O)CCC2(C)C3CC=C4C5C(C)C(C)CCC5(C)CCC4(C)C3(C)CCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NBGQZFQREPIKMG-PONOSELZSA-N | CAS Common Chemistry |
| Melting Point | 238 °C | CAS Common Chemistry |
| Name | beta-Boswellic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | 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 | 456.3603453959999 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
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MW = 456.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H48O3.
