(2s,4s,5r)-5-acetamido-2-[(2r,3r,4s,5s,6r)-2-[(2s,3r,4r,5r,6r)-2-[(2r,3s,4r,5r,6s)-4-[(2s,4s,5r)-5-acetamido-6-[(1s,2r)-2-[(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-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-6-[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2s,3r)-3-hydroxy-2-(pentacosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Structural Information

Molecular Formula

C₁₁₄H₁₉₇N₅O₅₅

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[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[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)O[C@@]6(C[C@@H]([C@H](C(O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H](C(O7)[C@@H]([C@@H](CO)O[C@@]8(C[C@@H]([C@H](C(O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](C=CCCCCCCCCCCCCC)O

InChI

InChI=1S/C114H197N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-79(140)119-65(66(133)43-41-39-37-35-33-31-21-19-17-15-13-11-9-2)58-159-104-91(148)90(147)95(77(56-126)162-104)165-106-93(150)102(96(78(57-127)163-106)166-103-64(45-59(3)128)94(86(143)73(52-122)160-103)164-105-92(149)101(87(144)74(53-123)161-105)173-113(109(155)156)48-69(136)81(116-61(5)130)98(170-113)85(142)72(139)51-121)174-114(110(157)158)49-70(137)83(118-63(7)132)100(172-114)89(146)76(55-125)168-112(108(153)154)47-68(135)82(117-62(6)131)99(171-112)88(145)75(54-124)167-111(107(151)152)46-67(134)80(115-60(4)129)97(169-111)84(141)71(138)50-120/h41,43,64-78,80-106,120-127,133-139,141-150H,8-40,42,44-58H2,1-7H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,140)(H,151,152)(H,153,154)(H,155,156)(H,157,158)/t64-,65+,66-,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,93-,94-,95-,96+,97?,98?,99?,100?,101+,102-,103+,104-,105+,106+,111-,112-,113+,114+/m1/s1

InChIKey

IIPPHUMDVWEWJA-ZKFMYSRJSA-N

Compound name

(2S,4S,5R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(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-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

• CID 162789303