19-Iodocholesterol 3-acetate
Basic information
- CAS
4561-90-4- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(CI)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1- InChIKey
LVQSCLBKGHGMFF-KVHJHAPGSA-N- Molecular formula
- C29H47IO2
- Average molar mass
- 554.6 g/mol
- Monoisotopic mass
- 554.26208
Overview
RN given refers to (3beta)-isomer
Names & identifiers
- Preferred name
- 19-Iodocholesterol 3-acetate
- IUPAC
- [(3S,8S,9S,10S,13R,14S,17R)-10-(iodomethyl)-13-methyl-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] acetate
- English name
- 19-Iodo-5-cholesten-3beta-ol 3-acetate
- Molecular formula
- C29H47IO2
- Molecular weight
- 554.59
Names & synonyms
19-Iodocholesterol 3-acetate4561-90-4RefChem:7950719-iodocholest-5-en-3 beta-ol acetate19-Iodo-5-cholesten-3beta-ol 3-acetate[(3S,8S,9S,10S,13R,14S,17R)-10-(iodomethyl)-13-methyl-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] acetate19-Iodocholest-5-en-3beta-ol acetateorb2943974DTXSID2096340619-Iodocholest-5-en-3-yl acetateTCL-0019119-Iodocholest-5-en-3beta-yl acetate
Show more names
5-Cholesten-19-iodo-3β-ol 3-acetate19-Iodo-5-cholesten-3β-ol 3-acetate5-CHOLESTEN-19-IODO-3BETA-OL 3-ACETATE19-Iodocholesterol 3-acetate ~95% (TLC)Cholest-5-en-3-ol, 19-iodo-, acetate, (3β)- (9CI)19-Iodo-5-cholesten-3β-ol 3-acetate, 5-Cholesten-19-iodo-3β-ol 3-acetate
HY-W127483NCGC00485509-01CS-018571119-Iodocholesterol 3-acetate, ~95% (TLC)
Properties
Computed structural properties
- XLogP
- 9.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 714
Physicochemical properties
- Melting point
- 97 °C · 97 °C
- Boiling point
- 548.2 · 548.2±33.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- InChIKey
- LVQSCLBKGHGMFF-KVHJHAPGSA-N
- SMILES
- IC[C@@](C1=CC2)(CC[C@H](OC(C)=O)C1)[C@]3([H])[C@]2([H])[C@@](CC[C@]4([H])[C@H](C)CCCC(C)C)([H])[C@]4(C)CC3
- UNSPSC Code
- 12352202 · 12352202
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses19-iodo-5-cholesten-3beta-ol 3-acetate is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Related reactions
0 records
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Compound notes
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