N-Desmethyl Iomeprol Pentaacetate - CAS 87785-51-1

Catalog:	BB068433
Product Name:	N-Desmethyl Iomeprol Pentaacetate
CAS:	87785-51-1
Synonyms:	5-[[2-(Acetyloxy)acetyl]amino]-N1,N3-bis[2,3-bis(acetyloxy)propyl]-2,4,6-triiodo-1,3-benzenedicarboxamide; 5-Acetoxyacetamido-N,N'-bis(2,3-diacetoxypropyl)-2,4,6-triiodoisophthalamide

Technical Data

IUPAC Name:	[2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]propyl] acetate
Description:	N-Desmethyl Iomeprol Pentaacetate is an intermediate used in the preparation of Iomeprol (I730500), and x-ray contrast agent.
Molecular Weight:	973.24
Molecular Formula:	C26H30I3N3O13
Canonical SMILES:	CC(=O)OCC(CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)COC(=O)C)I)C(=O)NCC(COC(=O)C)OC(=O)C)I)OC(=O)C
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
Melting Point:	>90°C
Solubility:	Chloroform (Slightly), DMSO (Slightly)
Appearance:	White to Off-White Solid
Storage:	-20°C, Light sensitive

Complexity:	1060
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	972.8913
Formal Charge:	0
Heavy Atom Count:	45
Hydrogen Bond Acceptor Count:	13
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	972.8913
Rotatable Bond Count:	20
Topological Polar Surface Area:	219Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2