CHEBI:52173 - phenoxymethylpenicillin hydrabamine

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ChEBI Name phenoxymethylpenicillin hydrabamine
ChEBI ID CHEBI:52173
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
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Formula C74H100N6O10S2
Net Charge 0
Average Mass 1297.75000
Monoisotopic Mass 1296.69424
InChI InChI=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
InChIKey IJXFBPWHGGIUAV-YQUITFMISA-N
SMILES [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C
ChEBI Ontology
Outgoing 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 hydrabamine ChemIDplus
Registry Number Type Source
6591-72-6 CAS Registry Number ChemIDplus
Last Modified
30 March 2009