Chembl405409

Structural Information

Molecular Formula

C₆₃H₁₀₄N₁₈O₂₈

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)CC(CC(=O)NCCCCCCNC(=O)O[C@@H]([C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O)(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)O)C(=O)O)N=C(N)N

InChI

InChI=1S/C63H104N18O28/c1-30(85)76-44-33(79-57(64)65)22-39(53(93)94)104-50(44)47(36(88)27-82)107-60(100)73-19-13-7-4-10-16-70-42(91)25-63(103,56(99)72-18-12-6-9-15-21-75-62(102)109-49(38(90)29-84)52-46(78-32(3)87)35(81-59(68)69)24-41(106-52)55(97)98)26-43(92)71-17-11-5-8-14-20-74-61(101)108-48(37(89)28-83)51-45(77-31(2)86)34(80-58(66)67)23-40(105-51)54(95)96/h22-24,33-38,44-52,82-84,88-90,103H,4-21,25-29H2,1-3H3,(H,70,91)(H,71,92)(H,72,99)(H,73,100)(H,74,101)(H,75,102)(H,76,85)(H,77,86)(H,78,87)(H,93,94)(H,95,96)(H,97,98)(H4,64,65,79)(H4,66,67,80)(H4,68,69,81)/t33-,34-,35-,36+,37+,38+,44+,45+,46+,47+,48+,49+,50+,51+,52+/m0/s1

InChIKey

VJYXAMRBJZWMTM-FYDXOBLGSA-N

Compound name

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

Related CIDs

• CID 6480990