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Dalbavancin Impurity 2

SZ CAT No SZ-D093003
CAS No NA
Mol.F. C82H90Cl2N10O23
Mol.Wt. 1654.6
Inv. Status Custom Synthesis


Chemical Name: 2-Deoxy-1-O-[(3S,15R,18R,34R,35S,38S,48R,50aR)-5,31-dichloro-38-{[3-(dimethylamino)propoxy]carbamoyl}-6,11,34,40,44-hexahydroxy-15-(methylamino)-2,16,36,50,51,59-hexaoxo-2,3,16,17,18,19,35,36,37,38,48,49,50,50a-tetradecahydro-1H,15H,34H-20,23:30,33-diethano-3,18:35,48-bis(iminomethano)-4,8:10,14:25,28:43,47-tetrametheno[1,14,6,22]dioxadiazacyclooctacosino[4,5-m][10,2,16]benzoxadiazacyclotetracosin-56-yl]-2-[(10-methylundecanoyl)amino]-B-D-glucopyranuronic acid

Smiles: ClC1=C(OC2=CC3=CC(OC4=CC=C(C5)C=C4)=C2O[C@@H]6O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]6NC(CCCCCCCCC(C)C)=O)C=CC([C@]([H])([C@@]([H])(C(N[C@]7([H])C(NCCCN(C)C)=O)=O)NC([C@@]([H])(C8=CC(C9=C7C=C(O)C=C9O)=C(O)C=C8)NC([C@]3([H])NC([C@@](C%10=C(Cl)C(O)=CC%11=C%10)([H])NC([C@]5([H])NC([C@](C%12=CC=C(O)C(O%11)=C%12)([H])NC)=O)=O)=O)=O)=O)O)=C1

Inchi: InChI=1S/C70H69Cl2N9O22/c1-73-52-30-8-13-42(85)45(20-30)100-35-25-38(51(72)43(86)26-35)56-68(97)77-54-32-21-47(99-34-10-5-28(6-11-34)17-40(63(92)78-56)75-65(52)94)59(88)48(22-32)101-44-14-9-31(19-39(44)71)58(87)57-69(98)79-55(64(93)74-15-4-16-81(2)3)37-23-33(83)24-46(102-70-62(91)61(90)60(89)49(27-82)103-70)50(37)36-18-29(7-12-41(36)84)53(66(95)80-57)76-67(54)96/h5-14,18-26,40,49,52-58,60-62,70,73,82-91H,4,15-17,27H2,1-3H3,(H,74,93)(H,75,94)(H,76,96)(H,77,97)(H,78,92)(H,79,98)(H,80,95)/t40-,49-,52-,53-,54-,55+,56+,57+,58-,60-,61+,62+,70+/m1/s1