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Chemistry

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Also known as: Schembl423029

Molecular Formula

C₂₅H₂₄FMgNO₄

Molecular Weight

445.8 g/mol

InChI Key

GADFOGVBHLZODJ-NRFPMOEYSA-N

1 2D Structure

Pitavastatin Magnesium

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C25H24FNO4.Mg/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/b12-11+;/t18-,19-;/m1./s1

2.1.2 InChI Key

GADFOGVBHLZODJ-NRFPMOEYSA-N

2.1.3 Canonical SMILES

C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)O)O)O)C4=CC=C(C=C4)F.[Mg]

2.1.4 Isomeric SMILES

C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F.[Mg]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl423029

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₄FMgNO₄
Molecular Weight	445.8 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	445.1539781 g/mol
Monoisotopic Mass	445.1539781 g/mol
Topological Polar Surface Area	90.6 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	631
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2