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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
Names and Synonyms:
Lupeol
Lup-20(29)-en-3-ol, (3β)-
Lup-20(29)-en-3β-ol
Monogynol B
1H-Cyclopenta[a]chrysene, lup-20(29)-en-3-ol deriv.
(3β)-Lup-20(29)-en-3-ol
Fagarasterol
Lupenol
Lupeol
Clerodol
β-Viscol
Fagarsterol
3β-Hydroxylup-20(29)-ene
(+)-Lupeol
NSC 90487
Identifiers:
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:
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
Key Properties
Melting Point
216 °C
CAS Common Chemistry
Density
0.95 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.73 g/mol | CAS Common Chemistry |
| 426.72900000000027 g/mol | RDKit | |
| 426.38616621999995 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9457 g/cm3 @ Temp: 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 |
| Molar Refractivity | 130.64980000000008 | RDKit |
