(1R,2S,19S,22S,34R,37S,40S)-5,32-Dichloro-52-{[3-(dimethylamino)propyl]carbamoyl}-2,26,31,44,49-pentahydroxy-47-(α-L-mannopyranosyloxy)-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-[(10-methylundecanoyl)amino]-β-L-glucopyranosiduronic acid

More details:

• Systematic name

  (1R,2S,19S,22S,34R,37S,40S)-5,32-Dichloro-52-{[3-(dimethylamino)propyl]carbamoyl}-2,26,31,44,49-pentahydroxy-47-(alpha-L-mannopyranosyloxy)-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-[(10-methylundecanoyl)amino]-beta-L-glucopyranosiduronic acid

• SMILES

  CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H](O[C@H]([C@H](O)[C@H]1O)C(O)=O)OC1=C2C=C3C=C1OC1=CC=C(C=C1Cl)[C@H](O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H]3NC(=O)[C@@H]3NC(=O)[C@H](CC4=CC=C(C=C4)O2)NC(=O)[C@@H](NC)C2C=CC(O)=C(C=2)OC2=CC3=C(Cl)C(O)=C2)C2C=CC(O)=C(C=2)C2=C(C=C(O)C=C2C(NC1=O)C(=O)NCCCN(C)C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O

• 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)124-55-24-19-42(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+/m0/s1

• Std. InChIKey

  KGPGQDLTDHGEGT-CUIWZYKSSA-N

• Cite this record

  CSID:88298809, http://www.chemspider.com/Chemical-Structure.88298809.html (accessed 07:26, May 16, 2024)