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Caspofungin Impurity 12

SZ CAT No SZ-C066025
CAS No NA
Mol.F. C102H166N18O29
Mol.Wt. 2108.5
Inv. Status Custom Synthesis


Chemical Name: (2S,4R)-N-((2S,3S,4S)-1-(((2S,3R)-5-amino-1-((2S,3S)-2-carbamoyl-3-hydroxypyrrolidin-1-yl)-3-hydroxy-1-oxopentan-2-yl)amino)-3,4-dihydroxy-4-(4-hydroxyphenyl)-1-oxobutan-2-yl)-1-(((S,3Z,5E)-5-((2-(((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-20-((R)-3-amino-1-hydroxypropyl)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-9-((10R,12S)-10,12-dimethyltetradecanamido)-2,11,15-trihydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-12-yl)amino)ethyl)imino)-2-((10R,12S)-10,12-dimethyltetradecanamido)pent-3-enoyl)-D-allothreonyl)-4-hydroxypyrrolidine-2-carboxamide

Smiles: OC1=CC=C([C@H](O)[C@@H](O)[C@@H](C(N[C@H](C(N2[C@H](C(N)=O)[C@@H](O)CC2)=O)[C@H](O)CCN)=O)NC([C@@H]3C[C@@H](O)CN3C([C@@H]([C@H](O)C)NC([C@@H](NC(CCCCCCCC[C@@H](C)C[C@@H](C)CC)=O)/C=C\C=N\CCN[C@@H](NC([C@@H]4[C@@H](O)CCN4C5=O)=O)[C@H](O)C[C@H](NC(CCCCCCCC[C@@H](C)C[C@@H](C)CC)=O)C(N[C@@H]([C@@H](C)O)C(N6[C@H](C(N[C@@H]([C@H](O)[C@@H](O)C7=CC=C(O)C=C7)C(N[C@H]5[C@H](O)CCN)=O)=O)C[C@@H](O)C6)=O)=O)=O)=O)=O)C=C1

Inchi: InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33?/m1/s1/i5D,6D,7D,8D,9D