(2s,4s,5r)-5-acetamido-6-[(1s,2r)-2-[(2s,4s,5r)-5-acetamido-2-carboxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2s,3r,4r,5s,6r)-2-[(2r,3s,4r,5r,6r)-6-[(2s,3r)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[(2s,3r,4r,5r,6r)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula

C₇₉H₁₃₇N₃O₃₉

SMILES

CCCCCCCCCCCCCC=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CC(=O)C)O[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H](C(O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCC)O

InChI

InChI=1S/C79H137N3O39/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-45(92)44(82-54(96)29-27-25-23-20-15-13-11-9-7-2)39-110-73-64(104)62(102)67(52(37-87)113-73)116-75-65(105)71(68(53(38-88)114-75)117-72-43(30-40(3)89)66(59(99)50(35-85)111-72)115-74-63(103)61(101)58(98)49(34-84)112-74)121-79(77(108)109)32-47(94)56(81-42(5)91)70(120-79)60(100)51(36-86)118-78(76(106)107)31-46(93)55(80-41(4)90)69(119-78)57(97)48(95)33-83/h26,28,43-53,55-75,83-88,92-95,97-105H,6-25,27,29-39H2,1-5H3,(H,80,90)(H,81,91)(H,82,96)(H,106,107)(H,108,109)/t43-,44+,45-,46+,47+,48-,49-,50-,51-,52-,53-,55-,56-,57-,58+,59+,60-,61+,62-,63-,64-,65-,66-,67-,68+,69?,70?,71-,72+,73-,74+,75+,78-,79+/m1/s1

InChIKey

SQELTNKUJQPYGM-FNBXYPNISA-N

Compound name

(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 162789339