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Molecule
Cholesteryl Linolenate
CAS: 2545-22-4 · C45H74O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2545-22-4
- Molecular Formula
- C45H74O2
- Molecular Mass
- 647.09 g/mol
Identifiers
CAS Registry Number
2545-22-4
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 Key
FYMCIBHUFSIWCE-WVXFKAQASA-N
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
Names and Synonyms
- Cholesteryl Linolenate Synonym
- Cholest-5-en-3-ol (3β)-, 3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoate] Synonym
- Cholesterol, linolenate Synonym
- Linolenic acid, cholesteryl ester Synonym
- Cholest-5-en-3-ol (3β)-, 9,12,15-octadecatrienoate, (Z,Z,Z)- Synonym
- Cholest-5-en-3-ol (3β)-, (9Z,12Z,15Z)-9,12,15-octadecatrienoate Synonym
- Cholesteryl linolenate Synonym
- Cholesterol α-linolenate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 647.09 g/mol | CAS Common Chemistry |
| 647.085 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 |
| 13.5291 | RDKit | |
| 14.51 | chempirical lib | |
| Molar Refractivity | 202.18999999999912 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 646.5688816080001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 647.09 g/mol. Edit any field — others recompute live.
