N-deacyl-a40926

Structural Information

Molecular Formula

C₇₁H₆₆Cl₂N₈O₂₈

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[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)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/C71H66Cl2N8O28/c1-75-48-25-5-10-37(85)40(15-25)104-30-20-33(46(73)38(86)21-30)51-66(97)78-50-27-16-42(103-29-7-2-23(3-8-29)12-35(62(93)79-51)76-63(48)94)60(108-70-47(74)56(89)58(91)61(109-70)69(101)102)43(17-27)105-39-11-6-26(14-34(39)72)54(87)53-67(98)80-52(68(99)100)32-18-28(83)19-41(106-71-59(92)57(90)55(88)44(22-82)107-71)45(32)31-13-24(4-9-36(31)84)49(64(95)81-53)77-65(50)96/h2-11,13-21,35,44,47-59,61,70-71,75,82-92H,12,22,74H2,1H3,(H,76,94)(H,77,96)(H,78,97)(H,79,93)(H,80,98)(H,81,95)(H,99,100)(H,101,102)/t35-,44-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57+,58+,59+,61+,70-,71+/m1/s1

InChIKey

VZDDQLYACFXSQP-KBQMXOHMSA-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-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 16133962