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Molecule
Cholesteryl Palmitate
CAS: 601-34-3 · C43H76O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 601-34-3
- Molecular Formula
- C43H76O2
- Molecular Mass
- 625.08 g/mol
Identifiers
CAS Registry Number
601-34-3
SMILES
CCCCCCCCCCCCCCCC(=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
BBJQPKLGPMQWBU-JADYGXMDSA-N
InChI
InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
Names and Synonyms
- Cholesteryl Palmitate Synonym
- Cholest-5-en-3-ol (3β)-, 3-hexadecanoate Synonym
- Cholesterol, palmitate Synonym
- Cholest-5-en-3-ol (3β)-, hexadecanoate Synonym
- Palmitic acid, cholesteryl ester Synonym
- Cholesteryl palmitate Synonym
- Cholesteryl hexadecanoate Synonym
- Hexadecanoic acid cholesteryl ester Synonym
- NSC 59692 Synonym
- Cholest-5-en-3β-ol stearate Synonym
- 5-Cholesten-3β-ol stearate Synonym
- Cholesterol hexadecanoate Synonym
- CE(16:0) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 625.08 g/mol | CAS Common Chemistry |
| 625.0790000000001 g/mol | RDKit | |
| 625.079 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BBJQPKLGPMQWBU-JADYGXMDSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | Cholesteryl palmitate | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 13.420899999999975 | RDKit |
| 13.4209 | RDKit | |
| Molar Refractivity | 193.23799999999926 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9302 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 624.584531672 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
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40
20
0 ppm
| 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 = 625.08 g/mol. Edit any field — others recompute live.
