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Molecule
Cholesteryl Oleyl Carbonate
CAS: 17110-51-9 · C46H80O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17110-51-9
- Molecular Formula
- C46H80O3
- Molecular Mass
- 681.14 g/mol
Identifiers
CAS Registry Number
17110-51-9
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 Key
XMPIMLRYNVGZIA-TZOMHRFMSA-N
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
Names and Synonyms
- Cholesteryl Oleyl Carbonate Common Name
- Cholest-5-en-3-ol (3β)-, 3-[(9Z)-9-octadecen-1-yl carbonate] Synonym
- Cholesterol, 9-octadecenyl carbonate, (Z)- Synonym
- Cholest-5-en-3-ol (3β)-, 9-octadecenyl carbonate, (Z)- Synonym
- Cholest-5-en-3-ol (3β)-, (9Z)-9-octadecenyl carbonate Synonym
- 9-Octadecen-1-ol, cholesteryl carbonate, (Z)- Synonym
- Carbonic acid, cholesteryl 9-octadecenyl ester, (Z)- Synonym
- Carbonic acid, cholesteryl oleyl ester Synonym
- Oleyl cholesteryl carbonate Synonym
- Cholesteryl oleyl carbonate Synonym
- Cholesterol oleyl carbonate Synonym
- Kh 16 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 681.14 g/mol | CAS Common Chemistry |
| 681.1429999999998 g/mol | RDKit | |
| 681.143 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 |
| 14.5871 | RDKit | |
| 15.32 | chempirical lib | |
| Molar Refractivity | 208.71899999999906 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8913 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 680.6107464199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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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 = 681.14 g/mol. Edit any field — others recompute live.
