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Molecule
Cholesteryl Myristate
CAS: 1989-52-2 · C41H72O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1989-52-2
- Molecular Formula
- C41H72O2
- Molecular Mass
- 597.03 g/mol
Identifiers
CAS Registry Number
1989-52-2
SMILES
CCCCCCCCCCCCCC(=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
SJDMTGSQPOFVLR-ZPQCIJQQSA-N
InChI
InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1
Names and Synonyms
- Cholesteryl Myristate Common Name
- Cholest-5-en-3-ol (3β)-, 3-tetradecanoate Synonym
- Cholesterol, myristate Synonym
- Cholest-5-en-3-ol (3β)-, tetradecanoate Synonym
- Myristic acid, cholesteryl ester Synonym
- Cholesteryl myristate Synonym
- Cholesteryl tetradecanoate Synonym
- Cholestryl myristate Synonym
- NSC 226867 Synonym
- Cholest-5-en-3β-ol palmitate Synonym
- 5-Cholesten-3β-ol palmitate Synonym
- Cholesterol tetradecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 597.03 g/mol | CAS Common Chemistry |
| 597.0250000000001 g/mol | RDKit | |
| 597.025 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJDMTGSQPOFVLR-ZPQCIJQQSA-N | CAS Common Chemistry |
| Melting Point | 80-86 °C | CAS Common Chemistry |
| Name | Cholesteryl myristate | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 12.64069999999998 | RDKit |
| 12.6407 | RDKit | |
| Molar Refractivity | 184.0039999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9268 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 596.553231544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 597.03 g/mol. Edit any field — others recompute live.
