Dalbavancin

More details:

• Systematic name

  (1S,2R,19R,22R,33S,36R,39R,51S)-5,31-Dichloro-51-{[3-(dimethylamino)propyl]carbamoyl}-2,25,30,43,48-pentahydroxy-46-(alpha-D-mannopyranosyloxy)-22-(methylamino)-21,34,37,53,55,58-hexaoxo-7,13,27-triox a-20,35,38,52,54,57-hexaazaundecacyclo[37.14.2.2~3,6~.2~14,17~.2~19,33~.2~23,26~.1~8,12~.1~28,32~.1~40,44~.0~10,36~.0~45,50~]hexahexaconta-3,5,8(64),9,11,14,16,23,25,28(59),29,31,40(56),41,43,45,47,49 ,60,62,65-henicosaen-64-yl 2-deoxy-2-[(10-methylundecanoyl)amino]-beta-D-glucopyranosiduronic acid

• SMILES

  CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9c1cc(cc(c1Cl)O)Oc1ccc(cc1O)[C@H](C(=O)N[C@H](Cc1ccc(cc1)O3)C(=O)N9)NC)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)NCCCN(C)C)O)C(=O)O)O)O

• Std. 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)124-55-23-19-42(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)123-56-24-18-41(30-53(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

• Std. InChIKey

  IZJRUXNZMRDQJI-SZUNQUCBSA-N

• Cite this record

  CSID:23340937, http://www.chemspider.com/Chemical-Structure.23340937.html (accessed 06:35, Jun 2, 2023)