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Molecule
Methyl Oleanolate
CAS: 1724-17-0 · C31H50O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1724-17-0
- Molecular Formula
- C31H50O3
- Molecular Mass
- 470.74 g/mol
Identifiers
CAS Registry Number
1724-17-0
SMILES
COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChI Key
BTXWOKJOAGWCSN-JBYJGCOVSA-N
InChI
InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1
Names and Synonyms
- Methyl Oleanolate Synonym
- Olean-12-en-28-oic acid, 3-hydroxy-, methyl ester, (3β)- Synonym
- Olean-12-en-28-oic acid, 3β-hydroxy-, methyl ester Synonym
- Methyl oleanolate Synonym
- Oleanolic acid methyl ester Synonym
- Virgaureagenin B methyl ester Synonym
- Methyl 3β-hydroxyolean-12-en-28-oate Synonym
- Methyl (3β)-3-Hydroxyolean-12-en-28-oate Synonym
- Methyl oleanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.74 g/mol | CAS Common Chemistry |
| 470.7380000000004 g/mol | RDKit | |
| 470.738 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BTXWOKJOAGWCSN-JBYJGCOVSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | Methyl oleanolate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 7.32200000000001 | RDKit |
| 7.322 | RDKit | |
| Molar Refractivity | 137.06179999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9032 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 470.37599545999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 470.74 g/mol. Edit any field — others recompute live.
