A40926

More details:

• Systematic name

  (1S,2R,19R,22R,33S,36R,39R,51S)-51-Carboxy-5,31-dichloro-2,25,30,43,48-pentahydroxy-46-(alpha-D-mannopyranosyloxy)-22-(methylamino)-21,34,37,53,55,58-hexaoxo-7,13,27-trioxa-20,35,38,52,54,57-hexaazaun decacyclo[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)O)O)C(=O)O)O)O

• Std. InChi

  InChI=1S/C83H88Cl2N8O29/c1-33(2)10-8-6-4-5-7-9-11-56(99)88-65-68(102)70(104)73(81(114)115)122-82(65)121-72-53-26-38-27-54(72)118-50-20-16-37(24-45(50)84)66(100)64-79(111)92-63(80(112)113)43-28-39(95)29-52(119-83-71(105)69(103)67(101)55(32-94)120-83)57(43)42-23-35(14-19-47(42)96)60(76(108)93-64)89-77(109)61(38)90-78(110)62-44-30-41(31-49(98)58(44)85)117-51-21-15-36(25-48(51)97)59(86-3)75(107)87-46(74(106)91-62)22-34-12-17-40(116-53)18-13-34/h12-21,23-31,33,46,55,59-71,73,82-83,86,94-98,100-105H,4-11,22,32H2,1-3H3,(H,87,107)(H,88,99)(H,89,109)(H,90,110)(H,91,106)(H,92,111)(H,93,108)(H,112,113)(H,114,115)/t46-,55-,59-,60-,61-,62+,63+,64+,65-,66-,67-,68-,69+,70+,71+,73+,82-,83+/m1/s1

• Std. InChIKey

  CBEOJPSFYAEJBN-PSDJNXLUSA-N

• Cite this record

  CSID:32741751, http://www.chemspider.com/Chemical-Structure.32741751.html (accessed 01:03, Apr 26, 2024)