Basic information
- CAS
74920-44-8- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(I)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
BWBDFSZMGKKIFA-OLSNINGUSA-N- Molecular formula
- C27H45IO
- Average molar mass
- 512.5 g/mol
- Monoisotopic mass
- 512.25151
Overview
RN given refers to 131I-labeled cpd(3beta)-isomer
Names & identifiers
- Preferred name
- 6-Iodocholesterol
- IUPAC
- (3S,8S,9S,10R,13R,14S,17R)-6-iodo-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]phenanthren-3-ol
- English name
- 6-iodocholesterol
- Molecular formula
- C27H45IO
- Molecular weight
- 516.55
Names & synonyms
6-Iodocholesterol6beta-Iodocholesterol74920-44-86 beta-iodocholesterolRefChem:1048746-iodocholest-5-en 3 beta-ol6-Iodocholest-5-en 3beta-ol6-Iodocholest-5-en-3-ol6-Iodocholest-5-en-3beta-olSCHEMBL10593045DTXSID70996406Cholest-5-en-3-ol, 6-(iodo-131I)-, (3beta)-
Database identifiers
- CAS
74920-44-8- PubChem CID
- 126502
- DTXSID
DTXSID70996406
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 638
Physicochemical properties
- Density
- 1.247 · 1.247±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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