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Molecule
Lupeol
CAS: 545-47-1 · C30H50O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 545-47-1
- Molecular Formula
- C30H50O
- Molecular Mass
- 426.73 g/mol
Identifiers
CAS Registry Number
545-47-1
SMILES
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI Key
MQYXUWHLBZFQQO-QGTGJCAVSA-N
InChI
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1
Names and Synonyms
- Lupeol Common Name
- Lup-20(29)-en-3-ol, (3β)- Synonym
- Lup-20(29)-en-3β-ol Synonym
- Monogynol B Synonym
- 1H-Cyclopenta[a]chrysene, lup-20(29)-en-3-ol deriv. Synonym
- (3β)-Lup-20(29)-en-3-ol Synonym
- Fagarasterol Synonym
- Lupenol Synonym
- Lupeol Synonym
- Clerodol Synonym
- β-Viscol Synonym
- Fagarsterol Synonym
- 3β-Hydroxylup-20(29)-ene Synonym
- (+)-Lupeol Synonym
- NSC 90487 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 | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9457 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lupeol | CAS Common Chemistry |
| Canonical SMILES | OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQYXUWHLBZFQQO-QGTGJCAVSA-N | CAS Common Chemistry |
| Melting Point | 216 °C | CAS Common Chemistry |
| Name | Lupeol | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 8.02480000000001 | RDKit |
| 8.0248 | RDKit | |
| Molar Refractivity | 130.64980000000008 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 426.38616621999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 426.73 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H50O.
