9-o-acetyl-gd3

Structural Information

Molecular Formula

C₅₆H₉₅N₃O₃₀

SMILES

CCCCCCCCCCCCC/C=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)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](COC(=O)C)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C)O

InChI

InChI=1S/C56H95N3O30/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(67)31(57-27(2)63)25-82-51-45(75)44(74)47(38(24-62)84-51)85-52-46(76)50(42(72)36(22-60)83-52)89-56(54(79)80)21-34(69)40(59-29(4)65)49(88-56)43(73)37(23-61)86-55(53(77)78)20-33(68)39(58-28(3)64)48(87-55)41(71)35(70)26-81-30(5)66/h18-19,31-52,60-62,67-76H,6-17,20-26H2,1-5H3,(H,57,63)(H,58,64)(H,59,65)(H,77,78)(H,79,80)/b19-18+/t31-,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50-,51+,52-,55+,56-/m0/s1

InChIKey

ODBNHBMRTCHJEH-RYXDBFSOSA-N

Compound name

(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 73427362