Cholesteryl 2,6-dimethyl-3-iodobenzoate
Basic information
- CAS
124784-15-2- Standard SMILES
Cc1ccc(I)c(C)c1C(=O)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1- InChIKey
RJPYENJVQWBZAL-IPXOLVQISA-N- Molecular formula
- C36H53IO2
- Average molar mass
- 644.7 g/mol
- Monoisotopic mass
- 644.30903
Overview
potential tumor or organ imaging agent; structure given in first source
Names & identifiers
- Preferred name
- Cholesteryl 2,6-dimethyl-3-iodobenzoate
- 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] 3-iodo-2,6-dimethylbenzoate
- English name
- cholesteryl 2,6-dimethyl-3-iodobenzoate
- Molecular formula
- C36H53IO2
- Molecular weight
- 644.71
Names & synonyms
Cholesteryl 2,6-dimethyl-3-iodobenzoate2,6-Dibce124784-15-22,6-Dimethyl-3-iodobenzoate cholesterol esterCholest-5-en-3-ol (3beta)-, 3-iodo-2,6-dimethylbenzoateRefChem:125694DTXSID20924931Cholest-5-en-3-yl 3-iodo-2,6-dimethylbenzoate(8xi,9xi,14xi)-cholest-5-en-3-yl 3-iodo-2,6-dimethylbenzoateCholest-5-en-3-ol (3β)-, 3-iodo-2,6-dimethylbenzoate (9CI)
Database identifiers
- CAS
124784-15-2- PubChem CID
- 130262
- DTXSID
DTXSID20924931
Properties
Computed structural properties
- XLogP
- 12.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 910
Physicochemical properties
- Melting point
- 162 · 162-164 °C(Solv: acetone (67-64-1))
- Boiling point
- 626.7 · 626.7±55.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
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Related reactions
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Compound notes
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