3beta-Bromocholest-5-ene
Basic information
- CAS
516-91-6- Standard SMILES
CC(C)CCCC(C)C1CCC2C3CC=C4CC(Br)CCC4(C)C3CCC12C- InChIKey
WDRGNJZPWVRVSN-UHFFFAOYSA-N- Molecular formula
- C27H45Br
- Average molar mass
- 449.5 g/mol
- Monoisotopic mass
- 448.27046
Names & identifiers
- Preferred name
- 3beta-Bromocholest-5-ene
- IUPAC
- 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
- English name
- Cholesteryl bromide
- Molecular formula
- C27H45Br
- Molecular weight
- 449.55
Names & synonyms
3-Bromocholest-5-ene3beta-Bromocholest-5-eneC27H45Br3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthreneSCHEMBL19607942(3R,8S,9S,10R,13R,14S,17R)-3-Bromo-10,13-dimethyl-17-[(R)-6-methyl-2-heptanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene(3S,8S,9S,10R,13R,14S,17R)-3-bromo-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene(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]phenanthreneMFCD34565779AKOS024319518SY2925753-bromo-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
Show more names
Cholesteryl bromide(3beta)-cholest-5-en3β-Bromocholest-5-ene3β-Bromo-5-cholestene5-CHOLESTENE-3β-BROMO3β-Cholesteryl bromide3BETA-BROMO-5-CHOLESTENE5-CHOLESTENE-3-BETA-BROMOCholest-5-ene, 3-bromo-, (3β)-
Database identifiers
- CAS
516-91-6- PubChem CID
- 101735
Properties
Computed structural properties
- XLogP
- 10
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 591
Physicochemical properties
- Melting point
- 98 °C · 98 °C
- Boiling point
- 486 · 486.0±14.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- CAS DataBase Reference
- 516 · 516-91-6(CAS DataBase Reference)
- EPA Substance Registry System
- -5 · Cholest-5-ene, 3-bromo-, (3.beta.)- (516-91-6)
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- tsca
- TSCA listed
Chemistry & industry
Applications
UsesCholesteryl Bromide can be used for anti-nociceptive activity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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