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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
Names and Synonyms:
Cholesteryl Bromide
Cholest-5-ene, 3-bromo-, (3β)-
Cholest-5-ene, 3β-bromo-
(3β)-3-Bromocholest-5-ene
3β-Bromocholest-5-ene
Cholesteryl bromide
Identifiers:
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:
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
Key Properties
Melting Point
98 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.56 g/mol | CAS Common Chemistry |
| 449.56100000000026 g/mol | RDKit | |
| 448.27046354000004 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 |
| Molar Refractivity | 125.76100000000008 | RDKit |
