Product Name | Dalbavancin |
Synonyms | Dalbavacin;Dalbavancin;BI-397;MDL-63397;MDL 63397;Dalbavancin(BI 397, MDL 63397);A-A-1, Dalbavancin Ao, BI 397, MDL 63397;5,31-Dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-[2-deoxy-2-[(10-methyl-1-oxoundecyl)amino]-β-D-glucopyranuronosyl]-38-[[[3-(dimethylamino)propyl]amino]carbonyl]-42-O-α-D-mannopyranosyl-N15-methyl-Ristomy |
Catalog No. | A-2263 |
CAS No. | 171500-79-1 |
Molecular Formula | C88H100Cl2N10O28 |
Molecular Weight | 1816.69182300568 |
Smile Code | CN[C@H]1C(N[C@@H]2Cc3ccc(Oc4c(O[C@@H]5O[C@H](C(O)=O)[C@H]([C@@H]([C@H]5NC(CCCCCCCCC(C)C)=O)O)O)c(Oc6c(Cl)cc([C@H]([C@@H]7NC([C@@H](c8cc(c9c([C@@H](C(NCCCN(C)C)=O)NC7=O)cc(O)cc9O[C@H]%10O[C@@H]([C@H]([C@@H]([C@@H]%10O)O)O)CO)c(O)cc8)NC([C@@H]%11NC([C@H](c%12c(Cl)c(O)cc(Oc%13c(O)ccc1c%13)c%12)NC2=O)=O)=O)=O)O)cc6)cc%11c4)cc3)=O |
InChI | InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67?,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1 |
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