Molecule ID: 70678973

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-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-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->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 dodecasaccharide 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]9[C@H](O)[C@@H](N=C(C)O)[C@@H](O[C@@H]%10[C@H](O)[C@@H](N=C(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]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%13O)[C@H](O[C@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13N)[C@H](O[C@H]%13[C@H](O)[C@H](O[C@@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%14O)[C@@H](O[C@H]%14[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]%14O)O[C@@H]%13CO)O[C@@H]%12CO)[C@@H]%11N=C(C)O)O[C@@H]%10C(=N)O)O[C@@H]9C(=N)O)O[C@H](C)[C@@H](N=CO)[C@@H]8O)[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][#Branch2][S][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch3][Ring1][=Branch2][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@@H1][Branch3][Ring1][#Branch1][Branch2][O][C@H1][C@H1][Branch3][Ring1][Branch1][P][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][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][Ring2][N][Branch1][C][=Branch1][C][=N][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@@H1][Ring2][=N][Ring1][O][C@@H1][Ring2][=N][=N][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][=C][=N][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][S][#Branch1][O]

InChI: InChI=1S/C131H209N19O86/c1-26-49(139-23-157)68(178)79(189)123(202-26)222-93-74(184)55(145-35(10)163)117(232-103(93)110(136)196)219-90-72(182)53(143-33(8)161)115(230-100(90)107(133)193)217-88-59(149-39(14)167)121(206-30(5)62(88)172)225-96-69(179)50(140-24-158)28(3)204-127(96)224-95-76(186)57(147-37(12)165)119(234-105(95)112(138)198)221-92-73(183)54(144-34(9)162)116(231-102(92)109(135)195)218-89-60(150-40(15)168)122(207-31(6)63(89)173)226-97-70(180)51(141-25-159)27(2)203-126(97)223-94-75(185)56(146-36(11)164)118(233-104(94)111(137)197)220-91-71(181)52(142-32(7)160)114(229-101(91)108(134)194)216-87-58(148-38(13)166)120(205-29(4)61(87)171)215-86-47(22-156)212-129(106(235-113-48(132)67(177)64(174)43(18-152)208-113)99(86)228-125-81(191)78(188)66(176)45(20-154)210-125)214-85-46(21-155)211-128(98(82(85)192)227-124-80(190)77(187)65(175)44(19-153)209-124)213-83-41(169)16-131(201,130(199)200)236-84(83)42(170)17-151/h23-31,41-106,113-129,151-156,169-192,201H,16-22,132H2,1-15H3,(H2,133,193)(H2,134,194)(H2,135,195)(H2,136,196)(H2,137,197)(H2,138,198)(H,139,157)(H,140,158)(H,141,159)(H,142,160)(H,143,161)(H,144,162)(H,145,163)(H,146,164)(H,147,165)(H,148,166)(H,149,167)(H,150,168)(H,199,200)/t26-,27-,28-,29-,30-,31-,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+,105+,106+,113-,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125-,126+,127+,128-,129+,131-/m1/s1

Molecular Properties:
- Polar Surface Area: 1620.0 Ų
- LogP: -36.8