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Cholesteryl bromide

CAT: 0926-XC184310-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-XC184310-02Size:5 g
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CAS Number
516-91-6
Synonyms
3β-Bromocholest-5-ene
MDL Number
MFCD00053454
Molecular Formula
C27H45Br
Molecular Weight
449.55 g/mol
Controlled
No

Chemical Information

Cholest-5-ene, 3-bromo-, (3beta)-
CAS Number516-91-6
PubChem CID11144831
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
Molecular FormulaC27H45Br
Molecular Weight449.5
XLogP10
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity591
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)Br)C)C
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
InChIKey
WDRGNJZPWVRVSN-DPAQBDIFSA-N
Chemical Structure
2D Structure
2D structure of Cholest-5-ene, 3-bromo-, (3beta)-
CAS: 516-91-6
CID: 11144831
Formula: C27H45Br
MW: 449.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.5
XLogP310
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count5
Exact Mass448.27046
Monoisotopic Mass448.27046
Topological Polar Surface Area0 Ų
Heavy Atom Count28
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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