Molecule ID: 70678905

IUPAC Name: (2R,4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-5-[(2S,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4R,5R,6S)-3-acetamido-6-carbamoyl-5-[(2S,3R,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-6-carbamoyl-4-hydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-formamido-4-hydroxy-6-methyloxan-2-yl]oxy-6-carbamoyl-4-hydroxyoxan-2-yl]oxy-6-carbamoyl-4-hydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc octasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](N=C(C)O)[C@@H](O[C@H]3[C@H](O)[C@@H](C)O[C@@H](O[C@H]4[C@H](O[C@@H]5[C@H](O)[C@@H](N=C(C)O)[C@@H](O[C@@H]6[C@H](O)[C@@H](N=C(C)O)[C@@H](O[C@H]7[C@H](O)[C@@H](C)O[C@@H](O[C@H]8[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9N)[C@H](O[C@H]9[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O[C@H]%10[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]%10O)O[C@@H]9CO)O[C@@H]8CO)[C@@H]7N=C(C)O)O[C@@H]6C(=N)O)O[C@@H]5C(=N)O)O[C@H](C)[C@@H](N=CO)[C@@H]4O)[C@@H]3N=C(C)O)O[C@@H]2C(=N)O)O[C@H](C(=N)O)[C@H](O[C@@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@H]2O)[C@@H]1O

SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch3][Ring1][Ring2][Ring1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch3][Ring1][C][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@@H1][Branch2][S][N][O][C@H1][C@H1][Branch2][#C][=Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch2][=N][=Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch2][O][N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@@H1][Branch2][#Branch2][Ring1][O][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C@H1][Branch2][=Branch1][=Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=C][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][O][C@@H1][Ring2][=Branch1][Ring2][C][O][C@@H1][Ring2][=Branch1][#C][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][#Branch1][#C][C][=Branch1][C][=N][O][O][C@@H1][Ring2][Branch2][=C][C][=Branch1][C][=N][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@@H1][Ring2][=Branch2][N][O][C@@H1][Ring2][#Branch2][=Branch1][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][O][=Branch1][C][=Branch1][C][=N][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=N][O][C@H1][Branch2][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Ring2][N][S][O]

InChI: InChI=1S/C100H161N13O68/c1-20-38(106-18-120)52(136)60(144)93(155-20)171-72-56(140)42(110-26(7)124)89(178-79(72)84(104)150)169-70-55(139)41(109-25(6)123)88(177-77(70)82(102)148)168-69-45(113-29(10)127)92(158-23(4)47(69)131)173-74-53(137)39(107-19-121)21(2)156-96(74)172-73-57(141)43(111-27(8)125)90(179-80(73)85(105)151)170-71-54(138)40(108-24(5)122)87(176-78(71)83(103)149)167-68-44(112-28(9)126)91(157-22(3)46(68)130)166-67-36(17-119)163-98(81(180-86-37(101)51(135)48(132)32(13-115)159-86)76(67)175-95-62(146)59(143)50(134)34(15-117)161-95)165-66-35(16-118)162-97(75(63(66)147)174-94-61(145)58(142)49(133)33(14-116)160-94)164-64-30(128)11-100(154,99(152)153)181-65(64)31(129)12-114/h18-23,30-81,86-98,114-119,128-147,154H,11-17,101H2,1-10H3,(H2,102,148)(H2,103,149)(H2,104,150)(H2,105,151)(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,152,153)/t20-,21-,22-,23-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,54-,55-,56-,57-,58+,59+,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,86-,87+,88+,89+,90+,91+,92+,93+,94+,95-,96+,97-,98+,100-/m1/s1

Molecular Properties:
- Polar Surface Area: 1260.0 Ų
- LogP: -29.6