| CAS Number | 87785-51-1 |
| Catalog Number | AG00GWWT(AGN-PC-0WH42O) |
| Chemical Name | N-Desmethyl Iomeprol Pentaacetate |
| IUPAC Name | [2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]propyl] acetate |
| InChI | InChI=1S/C26H30I3N3O13/c1-11(33)41-8-16(44-14(4)36)6-30-25(39)19-21(27)20(23(29)24(22(19)28)32-18(38)10-43-13(3)35)26(40)31-7-17(45-15(5)37)9-42-12(2)34/h16-17H,6-10H2,1-5H3,(H,30,39)(H,31,40)(H,32,38) |
| InChI Key | MUJGKJDSVJWBLH-UHFFFAOYSA-N |
| MDL Number | MFCD31562052 |
| Molecular Formula | C26H30I3N3O13 |
| Molecular Weight | 973.2421 |
| SMILES | O=C(NCC(OC(=O)C)COC(=O)C)C1=C(I)C(NC(=O)COC(=O)C)=C(I)C(C(=O)NCC(OC(=O)C)COC(=O)C)=C1I |
| Synonyms | N-Desmethyl Iomeprol Pentaacetate,
87785-51-1,
MUJGKJDSVJWBLH-UHFFFAOYSA-N,
SCHEMBL7056140,
5-acetoxyacetamido-N,N'-bis(2,3-diacetoxypropyl)2,4,6-triiodoisophthalamide,
CID11029443,
[3,5-bis(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-phenyl]carbamoylmethyl Acetate,
|
| Complexity | 1060 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 972.891g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 45 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 973.247g/mol |
| Monoisotopic Mass | 972.891g/mol |
| Rotatable Bond Count | 20 |
| Topological Polar Surface Area | 219A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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Certificate of Analysis
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