Back to Search
Cholesteryl Oleyl Carbonate
CAS: 17110-51-9 | C46H80O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17110-51-9
Molecular Formula:
C46H80O3
Molecular Mass:
681.14 g/mol
Names and Synonyms:
Cholesteryl Oleyl Carbonate
Cholest-5-en-3-ol (3β)-, 3-[(9Z)-9-octadecen-1-yl carbonate]
Cholesterol, 9-octadecenyl carbonate, (Z)-
Cholest-5-en-3-ol (3β)-, 9-octadecenyl carbonate, (Z)-
Cholest-5-en-3-ol (3β)-, (9Z)-9-octadecenyl carbonate
9-Octadecen-1-ol, cholesteryl carbonate, (Z)-
Carbonic acid, cholesteryl 9-octadecenyl ester, (Z)-
Carbonic acid, cholesteryl oleyl ester
Oleyl cholesteryl carbonate
Cholesteryl oleyl carbonate
Cholesterol oleyl carbonate
Kh 16
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCCOC(=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/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
Key Properties
Melting Point
20 °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 | 681.14 g/mol | CAS Common Chemistry |
| 681.1429999999998 g/mol | RDKit | |
| 680.6107464199999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cholesteryl_oleyl_carbonate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCCC=CCCCCCCCC)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XMPIMLRYNVGZIA-TZOMHRFMSA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | Cholesteryl oleyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 14.587099999999968 | RDKit |
| Molar Refractivity | 208.71899999999906 | RDKit |
