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Molecule
Cholesteryl Bromide
CAS: 516-91-6 · C27H45Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 516-91-6
- Molecular Formula
- C27H45Br
- Molecular Mass
- 449.56 g/mol
Identifiers
CAS Registry Number
516-91-6
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Br)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
WDRGNJZPWVRVSN-DPAQBDIFSA-N
InChI
InChI=1S/C27H45Br/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Names and Synonyms
- Cholesteryl Bromide Common Name
- Cholest-5-ene, 3-bromo-, (3β)- Synonym
- Cholest-5-ene, 3β-bromo- Synonym
- (3β)-3-Bromocholest-5-ene Synonym
- 3β-Bromocholest-5-ene Synonym
- Cholesteryl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.56 g/mol | CAS Common Chemistry |
| 449.56100000000026 g/mol | RDKit | |
| 449.561 g/mol | RDKit | |
| Canonical SMILES | BrC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H45Br/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WDRGNJZPWVRVSN-DPAQBDIFSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Cholesteryl bromide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.791300000000003 | RDKit |
| 8.7913 | RDKit | |
| Molar Refractivity | 125.76100000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9259 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 448.27046354000004 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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140
120
100
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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.
External Resources
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MW = 449.56 g/mol. Edit any field — others recompute live.
