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Deuterium
cis-Atovaquone-[d5] (contains 10% trans isomer)

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cis-Atovaquone-[d5] (contains 10% trans isomer)

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General Information
Catalog: BLP-019703
CAS: 1217612-80-0
Molecular Formula: C22H14D5ClO3
Molecular Weight: 371.87

Chemical Structure

Synonyms	cis-2-[4-(4-Chlorophenyl)cyclohexyl-d5-]-3-hydroxy-1,4-naphthalenedione-d5
IUPAC Name	3-[4-(4-chlorophenyl)-1,2,2,6,6-pentadeuteriocyclohexyl]-4-hydroxynaphthalene-1,2-dione
Isomeric SMILES	[2H]C1(CC(CC(C1([2H])C2=C(C3=CC=CC=C3C(=O)C2=O)O)([2H])[2H])C4=CC=C(C=C4)Cl)[2H]
Canonical SMILES	C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI	InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2/i7D2,8D2,15D
InChI Key	BSJMWHQBCZFXBR-YNUDWXFUSA-N
Melting Point	82-84°C
Solubility	DMSO, Methanol
Appearance	Yellow Solid
Storage	4°C