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Penicillin G-[d7] N-ethylpiperidinium salt

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General Information
Catalog: BLP-012937
CAS: 1217445-37-8
Molecular Formula: C23H26D7N3O4S
Molecular Weight: 454.63

Chemical Structure

Description	Penicillin G-[d7] N-ethylpiperidinium salt is the labelled salt of Penicillin G, which is an impurity of penicilline.
Synonyms	(2S-(2α,5α,6β))-3,3-Dimethyl-7-oxo-6-phenylacetyl-D7-amino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylate 1-ethyl-piperidinium; Benzylpenicilline-D7 N-ethylpiperidinium salt; Penicillin G-D7 N-ethylpiperidinium salt
IUPAC Name	(2S,5R,6R)-6-[[2,2-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;1-ethylpiperidine
Related CAS	39879-63-5 (unlabelled) 61-33-6 (unlabelled free base)
Isomeric SMILES	[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)[2H])[2H].CCN1CCCCC1
Canonical SMILES	CCN1CCCCC1.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
InChI	InChI=1S/C16H18N2O4S.C7H15N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);2-7H2,1H3/t11-,12+,14-;/m1./s1/i3D,4D,5D,6D,7D,8D2;
InChI Key	KLNSFLVJJKLEDK-RSWIJXEESA-N
Purity	95% by HPLC; 98% atom D