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Cholesteryl Oleate
CAS: 303-43-5 | C45H78O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
303-43-5
Molecular Formula:
C45H78O2
Molecular Mass:
651.12 g/mol
Names and Synonyms:
Cholesteryl Oleate
Cholest-5-en-3-ol (3β)-, 3-[(9Z)-9-octadecenoate]
Cholesterol, oleate
Cholest-5-en-3-ol (3β)-, 9-octadecenoate, (Z)-
Cholest-5-en-3-ol (3β)-, (9Z)-9-octadecenoate
Oleic acid, cholesteryl ester
Cholesteryl oleate
Cholesteryl cis-9-octadecenoate
Oleoylcholesterol
Cholesterol 3β-oleate
Cholesteryl oleic ester
NSC 18186
Cholest-5-en-3-β-yl oleate
Yofco LC-CO-D
CE(18:1)
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChI:
InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
Key Properties
Melting Point
46-47 °C
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 | 651.12 g/mol | CAS Common Chemistry |
| 651.117 g/mol | RDKit | |
| 650.6001817360001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJECHNNFRHZQKU-RMUVNZEASA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | Cholesteryl oleate | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 13.977099999999972 | RDKit |
| Molar Refractivity | 202.37799999999913 | RDKit |
