Molecule ID: 92136153

IUPAC Name: (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-glycoloyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.

SMILES: CCC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](N=C(C)O)[C@H](O[C@@H]6[C@@H](OC[C@H]7O[C@@H](O[C@H]8[C@H](O)[C@@H](N=C(C)O)[C@H](O[C@H]9[C@H](O)[C@@H](N=C(C)O)[C@H](O)O[C@@H]9CO)O[C@@H]8CO)[C@@H](O)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@]%12(C(=O)O)C[C@H](O)[C@@H](N=C(O)CC)[C@H]([C@H](O)[C@H](O)CO)O%12)[C@H]%11O)[C@H](O)[C@H]%10N=C(C)O)[C@H]9O)[C@H](O)[C@H]8N=C(C)O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@@H]5CO)[C@@H]4O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O

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

InChI: InChI=1S/C114H188N8O82/c1-9-51(147)121-53-34(143)11-113(111(172)173,201-89(53)61(149)36(145)13-123)203-94-67(155)42(19-129)180-107(81(94)169)194-87-46(23-133)185-100(57(72(87)160)117-30(5)139)196-91-65(153)40(17-127)178-104(78(91)166)191-84-48(25-135)187-102(59(74(84)162)119-32(7)141)199-96-76(164)63(151)38(15-125)182-109(96)176-27-50-69(157)93(80(168)106(189-50)193-86-45(22-132)184-99(56(71(86)159)116-29(4)138)190-83-44(21-131)177-98(171)55(70(83)158)115-28(3)137)198-110-97(77(165)64(152)39(16-126)183-110)200-103-60(120-33(8)142)75(163)85(49(26-136)188-103)192-105-79(167)92(66(154)41(18-128)179-105)197-101-58(118-31(6)140)73(161)88(47(24-134)186-101)195-108-82(170)95(68(156)43(20-130)181-108)204-114(112(174)175)12-35(144)54(122-52(148)10-2)90(202-114)62(150)37(146)14-124/h34-50,53-110,123-136,143-146,149-171H,9-27H2,1-8H3,(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,147)(H,122,148)(H,172,173)(H,174,175)/t34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,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+,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-,107-,108-,109-,110+,113-,114-/m0/s1

Molecular Properties:
- Polar Surface Area: 1400.0 Ų
- LogP: -29.6