5-[[5-[4-carboxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]butyl]imino-3-[[(2r,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methoxycyclohexen-1-yl]amino]-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid

Structural Information

Molecular Formula

C₄₅H₇₀N₄O₂₄

SMILES

COC1C(=NCCCC(C(=O)O)NC2=C(C(=O)CC(C2)(CO)O)OC)CC(C=C1NCCCC(C(=O)O)NC3=C(C(=O)CC(C3)(CO)O)OC)(CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O

InChI

InChI=1S/C45H70N4O24/c1-67-35-23(46-8-4-6-21(39(60)61)48-25-12-43(64,18-51)14-27(53)36(25)68-2)10-45(66,20-71-42-38(33(58)32(57)30(16-50)72-42)73-41-34(59)31(56)29(55)17-70-41)11-24(35)47-9-5-7-22(40(62)63)49-26-13-44(65,19-52)15-28(54)37(26)69-3/h10,21-22,29-35,38,41-42,46,48-52,55-59,64-66H,4-9,11-20H2,1-3H3,(H,60,61)(H,62,63)/t21?,22?,29-,30-,31+,32+,33+,34-,35?,38-,41+,42-,43?,44?,45?/m1/s1

InChIKey

LXAQAGJUMPYUSR-USTKHRNSSA-N

Compound name

5-[[5-[4-carboxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]butyl]imino-3-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methoxycyclohexen-1-yl]amino]-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid

Related CIDs

• CID 155802186