(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-Dichloro-52-{[3-(dimethylamino)propyl]carbamoyl}-2,26,31,44,49-pentahydroxy-47-(α-D-mannopyranosyloxy)-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-triox a-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),42,44,4 6,48,50,62,65-henicosaen-64-yl 2-deoxy-2-(dodecanoylamino)-β-D-glucopyranosiduronic acid

More details:

• Systematic name

  (1S,2R,19R,22R,34S,37R,40R,52S)-5,32-Dichloro-52-{[3-(dimethylamino)propyl]carbamoyl}-2,26,31,44,49-pentahydroxy-47-(alpha-D-mannopyranosyloxy)-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-triox a-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),42,44,4 6,48,50,62,65-henicosaen-64-yl 2-deoxy-2-(dodecanoylamino)-beta-D-glucopyranosiduronic acid

• SMILES

  CCCCCCCCCCCC(=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)Oc1cc(ccc1O)[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/c1-5-6-7-8-9-10-11-12-13-15-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-32-43-33-59(77)124-55-25-20-42(30-50(55)89)71(107)69-85(119)98-67(80(114)92-26-14-27-100(3)4)48-34-44(102)35-57(125-88-76(112)74(110)72(108)60(38-101)126-88)62(48)47-29-40(18-23-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-36-46(37-54(105)63(49)90)123-56-31-41(19-24-53(56)104)64(91-2)81(115)93-51(79(113)97-68)28-39-16-21-45(122-58)22-17-39/h16-25,29-37,51,60,64-76,78,87-88,91,101-105,107-112H,5-15,26-28,38H2,1-4H3,(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

  KCTVZQWWZORBCE-SZUNQUCBSA-N

• Cite this record

  CSID:17290943, http://www.chemspider.com/Chemical-Structure.17290943.html (accessed 20:32, May 16, 2024)