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Cholesteryl Linolenate
CAS: 2545-22-4 | C45H74O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2545-22-4
Molecular Formula:
C45H74O2
Molecular Mass:
647.09 g/mol
Names and Synonyms:
Cholesteryl Linolenate
Cholest-5-en-3-ol (3β)-, 3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoate]
Cholesterol, linolenate
Linolenic acid, cholesteryl ester
Cholest-5-en-3-ol (3β)-, 9,12,15-octadecatrienoate, (Z,Z,Z)-
Cholest-5-en-3-ol (3β)-, (9Z,12Z,15Z)-9,12,15-octadecatrienoate
Cholesteryl linolenate
Cholesterol α-linolenate
Identifiers:
SMILES:
CC/C=CC/C=CC/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/C45H74O2/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/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
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 | 647.09 g/mol | CAS Common Chemistry |
| 647.085 g/mol | RDKit | |
| 646.5688816080001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCC=CCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C45H74O2/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/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FYMCIBHUFSIWCE-WVXFKAQASA-N | CAS Common Chemistry |
| Name | Cholesteryl linolenate | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 13.529099999999975 | RDKit |
| Molar Refractivity | 202.18999999999912 | RDKit |
