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Molecule
Β-Amyrin
CAS: 559-70-6 · C30H50O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 559-70-6
- Molecular Formula
- C30H50O
- Molecular Mass
- 426.73 g/mol
Identifiers
CAS Registry Number
559-70-6
SMILES
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
JFSHUTJDVKUMTJ-QHPUVITPSA-N
InChI
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1
Names and Synonyms
- Β-Amyrin Synonym
- Olean-12-en-3-ol, (3β)- Synonym
- Olean-12-en-3β-ol Synonym
- (3β)-Olean-12-en-3-ol Synonym
- β-Amyrenol Synonym
- β-Amyrin Synonym
- β-Amyrine Synonym
- 3β-Hydroxyolean-12-ene Synonym
- (+)-β-Amyrin Synonym
- β-Amirin Synonym
- NSC 527971 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.73 g/mol | CAS Common Chemistry |
| 426.72900000000027 g/mol | RDKit | |
| 426.729 g/mol | RDKit | |
| Canonical SMILES | OC1CCC2(C)C(CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C)CCC43C)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JFSHUTJDVKUMTJ-QHPUVITPSA-N | CAS Common Chemistry |
| Melting Point | 197 °C | CAS Common Chemistry |
| Name | β-Amyrin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 8.168900000000008 | RDKit |
| 8.1689 | RDKit | |
| Molar Refractivity | 130.71980000000008 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 426.38616622 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 426.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H50O.
