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CHEBI:52173 - phenoxymethylpenicillin hydrabamine

ChEBI IDCHEBI:52173
ChEBI Namephenoxymethylpenicillin hydrabamine
Stars
Last Modified30 March 2009
SubmitterMarcus Ennis
DownloadsMolfile
Formula2C16H17N2O5S.C42H66N2
Net Charge0
Average Mass1297.780
Monoisotopic Mass1296.69424
SMILES[H][C@@]12CCc3cc(C(C)C)ccc3[C@@]1(C)CCC[C@@]2(C)C[N+]([H])([H])CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@]12[H].[H][C@]12SC(C)(C)[C@H](C(=O)[O-])N1C(=O)[C@H]2NC(=O)COc1ccccc1.[H][C@]12SC(C)(C)[C@H](C(=O)[O-])N1C(=O)[C@H]2NC(=O)COc1ccccc1
InChIInChI=1S/C42H64N2.2C16H18N2O5S/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t37-,38-,39-,40-,41+,42+;2*11-,12+,14-/m011/s1
InChIKeyIJXFBPWHGGIUAV-YQUITFMISA-N
ChEBI Ontology
Outgoing Relation(s)
phenoxymethylpenicillin hydrabamine (CHEBI:52173) has part phenoxymethylpenicillin(1−) (CHEBI:51355)
phenoxymethylpenicillin hydrabamine (CHEBI:52173) is a hydrabamine salt (CHEBI:52174)
IUPAC Name 
N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diaminium bis{2,2-dimethyl-6β-(phenoxyacetamido)penam-3α-carboxylate}
Synonym  Source
penicillin V hydrabamineChemIDplus
Registry NumbersSources
CAS:6591-72-6ChemIDplus