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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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Chemistry

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Also known as:

Molecular Formula

C₅₀H₅₆MgN₂O₈S₂

Molecular Weight

901.4 g/mol

InChI Key

UJYFZCVPOSZDMK-WLHYKHABSA-L

1 2D Structure

Saroglitazar magnesium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

magnesium;(2R)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate

2.1.2 InChI

InChI=1S/2C25H29NO4S.Mg/c2*1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20;/h2*5-14,24H,4,15-17H2,1-3H3,(H,27,28);/q;;+2/p-2/t2*24-;/m11./s1

2.1.3 InChI Key

UJYFZCVPOSZDMK-WLHYKHABSA-L

2.1.4 Canonical SMILES

CCOC(CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)[O-].CCOC(CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)[O-].[Mg+2]

2.1.5 Isomeric SMILES

CCO[C@H](CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)[O-].CCO[C@H](CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)[O-].[Mg+2]

2.2 Create Date

2019-04-16

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₅₆MgN₂O₈S₂
Molecular Weight	901.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	20
Exact Mass	900.3328508 g/mol
Monoisotopic Mass	900.3328508 g/mol
Topological Polar Surface Area	178 A^2
Heavy Atom Count	63
Formal Charge	0
Complexity	526
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3