Chembl413377

Structural Information

Molecular Formula

C₆₆H₁₀₂N₁₈O₂₇

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OC(=O)NCCCCCCNC(=O)C2=CC(=CC(=C2)C(=O)NCCCCCCNC(=O)O[C@@H]([C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O)C(=O)NCCCCCCNC(=O)O[C@@H]([C@H]4[C@@H]([C@H](C=C(O4)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O)C(=O)O)N=C(N)N

InChI

InChI=1S/C66H102N18O27/c1-31(88)79-46-37(82-61(67)68)25-43(58(97)98)106-52(46)49(40(91)28-85)109-64(103)76-19-13-7-4-10-16-73-55(94)34-22-35(56(95)74-17-11-5-8-14-20-77-65(104)110-50(41(92)29-86)53-47(80-32(2)89)38(83-62(69)70)26-44(107-53)59(99)100)24-36(23-34)57(96)75-18-12-6-9-15-21-78-66(105)111-51(42(93)30-87)54-48(81-33(3)90)39(84-63(71)72)27-45(108-54)60(101)102/h22-27,37-42,46-54,85-87,91-93H,4-21,28-30H2,1-3H3,(H,73,94)(H,74,95)(H,75,96)(H,76,103)(H,77,104)(H,78,105)(H,79,88)(H,80,89)(H,81,90)(H,97,98)(H,99,100)(H,101,102)(H4,67,68,82)(H4,69,70,83)(H4,71,72,84)/t37-,38-,39-,40+,41+,42+,46+,47+,48+,49+,50+,51+,52+,53+,54+/m0/s1

InChIKey

DWCQPAKYTGKZMW-YUMOUEJWSA-N

Compound name

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[3,5-bis[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoyl]benzoyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

Related CIDs

• CID 25086293