(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-Dichloro-52-{[3-(dimethylamino)propyl]carbamoyl}-2,21,26,31,44-pentahydroxy-47-(α-D-mannopyranosyloxy)-22-(methylamino)-35,38,54,56,59-pentaoxo-7,13,28-trioxa- 20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^3,6.2^14,17.2^19,34.1^8,12.1^23,27.1^29,33.1^41,45.0^10,37.0^46,51]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46, 48,50,62,65-henicosaen-64-yl 2-deoxy-2-[(8-m

More details:

• Systematic name

  (1S,2R,19R,22R,34S,37R,40R,52S)-5,32-Dichloro-52-{[3-(dimethylamino)propyl]carbamoyl}-2,21,26,31,44-pentahydroxy-47-(alpha-D-mannopyranosyloxy)-22-(methylamino)-35,38,54,56,59-pentaoxo-7,13,28-trioxa- 20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2~3,6~.2~14,17~.2~19,34~.1~8,12~.1~23,27~.1~29,33~.1~41,45~.0~10,37~.0~46,51~]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46, 48,50,62,65-henicosaen-64-yl 2-deoxy-2-[(8-methylnonanoyl)amino]-beta-D-glucopyranosiduronic acid

• SMILES

  CC(C)CCCCCCC(=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](c7cccc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9c1cc(cc(c1Cl)O)Oc1cc(ccc1O)[C@H](C(N[C@H](Cc1ccc(cc1)O3)C(=O)N9)O)NC)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)NCCCN(C)C)O)C(=O)O)O)O

• Std. InChi

  InChI=1S/C86H98Cl2N10O27/c1-37(2)12-8-6-7-9-15-59(103)92-68-71(106)73(108)76(84(117)118)125-85(68)124-75-56-32-42-33-57(75)121-53-25-20-41(30-48(53)87)69(104)67-83(116)96-65(78(111)90-26-11-27-98(4)5)45-13-10-14-54(122-86-74(109)72(107)70(105)58(36-99)123-86)60(45)46-29-39(18-23-50(46)100)63(80(113)97-67)93-81(114)64(42)94-82(115)66-47-34-44(35-52(102)61(47)88)120-55-31-40(19-24-51(55)101)62(89-3)79(112)91-49(77(110)95-66)28-38-16-21-43(119-56)22-17-38/h10,13-14,16-25,29-35,37,49,58,62-74,76,79,85-86,89,91,99-102,104-109,112H,6-9,11-12,15,26-28,36H2,1-5H3,(H,90,111)(H,92,103)(H,93,114)(H,94,115)(H,95,110)(H,96,116)(H,97,113)(H,117,118)/t49-,58-,62-,63-,64-,65+,66+,67+,68-,69-,70-,71-,72+,73+,74+,76+,79?,85-,86+/m1/s1

• Std. InChIKey

  ICOHNCJRARUPPC-GFYNJRSVSA-N

• Cite this record

  CSID:17308665, http://www.chemspider.com/Chemical-Structure.17308665.html (accessed 22:41, Jul 1, 2024)