Dmda 40926

Structural Information

Molecular Formula

C₆₅H₅₆Cl₂N₈O₂₃

SMILES

CN[C@@H]1C2=CC(=C(C=C2)O)OC3=CC(=C(C(=C3)O)Cl)[C@H]4C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=C(C(=CC(=C9)O)O)C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)C(=O)O)O)Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)N)OC2=CC=C(C[C@H](C(=O)N4)NC1=O)C=C2

InChI

InChI=1S/C65H56Cl2N8O23/c1-69-46-24-5-10-36(78)40(15-24)95-29-20-32(44(67)38(80)21-29)49-61(88)72-48-26-16-41(94-28-7-2-22(3-8-28)12-34(57(84)73-49)70-58(46)85)55(97-65-45(68)53(82)54(83)56(98-65)64(92)93)42(17-26)96-39-11-6-25(14-33(39)66)52(81)51-62(89)74-50(63(90)91)31-18-27(76)19-37(79)43(31)30-13-23(4-9-35(30)77)47(59(86)75-51)71-60(48)87/h2-11,13-21,34,45-54,56,65,69,76-83H,12,68H2,1H3,(H,70,85)(H,71,87)(H,72,88)(H,73,84)(H,74,89)(H,75,86)(H,90,91)(H,92,93)/t34-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54+,56+,65-/m1/s1

InChIKey

XBNNDYDTNYAVOU-RPOKKIRESA-N

Compound name

(1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-3-amino-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-5,32-dichloro-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid

Related CIDs

• CID 16133961