Pactimibe Sulfate (2:1) - CAS 608510-47-0

Technical Data

IUPAC Name:	2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-5-yl]acetic acidsulfuric acid
Description:	Pactimibe Sulfate (2:1) is an impurity of Pactimibe(189198-30-9) and can be used to prepare oral pharmaceuticals microspheres.
Molecular Weight:	2(833.21) + (98.08)
Molecular Formula:	2(C50H80N4O6)·H2O4S
Canonical SMILES:	CCCCCCCCN1CCC2=C(C(=C(C(=C21)NC(=O)C(C)(C)C)C)CC(=O)O)C.CCCCCCCCN1CCC2=C(C(=C(C(=C21)NC(=O)C(C)(C)C)C)CC(=O)O)C.OS(=O)(=O)O
InChI:	InChI=1S/2C25H40N2O3.H2O4S/c21-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)61-5(2,3)4/h27-16H2,1-6H3,(H,26,30)(H,28,29)(H2,1,2,3,4)
InChI Key:	MKJQESRCXYYHFR-UHFFFAOYSA-N
References:	Barranco Hernandez, G., et.al. PCT Int. Appl. WO 2014027334 A2, 35, (2014).

Complexity:	653
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	930.575166
Formal Charge:	0
Heavy Atom Count:	65
Hydrogen Bond Acceptor Count:	12
Hydrogen Bond Donor Count:	6
Isotope Atom Count:	0
Monoisotopic Mass:	930.575166
Rotatable Bond Count:	22
Topological Polar Surface Area:	222Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0