Molecule ID: 46931126

IUPAC Name: N-[(2R,3R,4R,5S,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide

Description: The molecule is the amino hexadecasaccharide obtained when four molecules of the repeating tetrasacchride unit from Shigella dysenteriae O-specific polysaccharide are joined via alpha-(1->3) linkages. It has a role as a hapten.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](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](CO)O[C@H](O[C@@H]6[C@@H](O)[C@H](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]9[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%10[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%11[C@@H](O)[C@H](C)O[C@@H](O[C@H]%12[C@@H](O[C@H]%13[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%14[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]%14O)[C@@H]%13N=C(C)O)O[C@H](CO)[C@H](O)[C@@H]%12O)[C@@H]%11O)[C@@H]%10O)[C@@H]9N=C(C)O)O[C@H](CO)[C@H](O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5N=C(C)O)O[C@H](CO)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C104H174N4O73/c1-21-45(121)61(137)66(142)94(152-21)178-85-62(138)53(129)33(13-109)163-101(85)167-75-42(106-30(10)118)91(160-38(18-114)58(75)134)172-79-47(123)23(3)153-95(68(79)144)176-83-51(127)27(7)157-99(72(83)148)180-87-64(140)55(131)35(15-111)165-103(87)169-77-44(108-32(12)120)93(162-40(20-116)60(77)136)174-81-49(125)25(5)155-97(70(81)146)177-84-52(128)28(8)158-100(73(84)149)181-88-65(141)56(132)36(16-112)166-104(88)170-76-43(107-31(11)119)92(161-39(19-115)59(76)135)173-80-48(124)24(4)154-96(69(80)145)175-82-50(126)26(6)156-98(71(82)147)179-86-63(139)54(130)34(14-110)164-102(86)168-74-41(105-29(9)117)90(159-37(17-113)57(74)133)171-78-46(122)22(2)151-89(150)67(78)143/h21-28,33-104,109-116,121-150H,13-20H2,1-12H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)/t21-,22-,23-,24-,25-,26-,27-,28-,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+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,98-,99-,100-,101+,102+,103+,104+/m0/s1

Molecular Properties:
- Polar Surface Area: 1170.0 Ų
- LogP: -22.5