12-((-5-Iodo-4-azido-2-hydroxybenzoyl)amino)dodecanoic acid cholesteryl ester
Basic information
- CAS
125108-88-5- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)CCCCCCCCCCCNC(=O)c5cc(I)c(N=[N+]=[N-])cc5O)CC[C@]4(C)C3CC[C@@]21C- InChIKey
WASFNXUOAXICMC-GPVRCZESSA-N- Molecular formula
- C46H71IN4O4
- Average molar mass
- 871 g/mol
- Monoisotopic mass
- 870.452
Overview
probe of protein cholesterol & fatty acid binding sites; RN given refers to the (125I)-labeled cpd
Names & identifiers
- Preferred name
- 12-((-5-Iodo-4-azido-2-hydroxybenzoyl)amino)dodecanoic acid cholesteryl ester
- IUPAC
- [(10R,13R,17R)-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-yl] 12-[(4-azido-2-hydroxy-5-iodobenzoyl)amino]dodecanoate
Names & synonyms
Ifa-cea125108-88-512-((-5-Iodo-4-azido-2-hydroxybenzoyl)amino)dodecanoic acid cholesteryl esterRefChem:78117Cholest-5-en-3-ol (3beta)-, 12-((4-azido-2-hydroxy-5-(iodo-125I)benzoyl)amino)dodecanoate
Database identifiers
- CAS
125108-88-5- PubChem CID
- 3035964
Properties
Computed structural properties
- XLogP
- 16.1
- Topological polar surface area
- 90 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 21
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,330
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Compound notes
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