Molecule ID: 70678889

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-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-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 decasaccharide 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->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc tetrasaccharide 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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5N)[C@H](O[C@H]5[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@H]6[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]6O)O[C@@H]5CO)O[C@@H]4CO)[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][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][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][=Branch2][=Branch2][O]

InChI: InChI=1S/C69H113N7O50/c1-14-27(73-13-83)36(94)41(99)63(108-14)120-51-38(96)29(75-17(4)85)61(124-55(51)58(72)104)119-50-37(95)28(74-16(3)84)60(123-54(50)57(71)103)118-49-30(76-18(5)86)62(109-15(2)31(49)89)117-48-25(12-82)114-67(56(125-59-26(70)35(93)32(90)21(8-78)110-59)53(48)122-65-43(101)40(98)34(92)23(10-80)112-65)116-47-24(11-81)113-66(52(44(47)102)121-64-42(100)39(97)33(91)22(9-79)111-64)115-45-19(87)6-69(107,68(105)106)126-46(45)20(88)7-77/h13-15,19-56,59-67,77-82,87-102,107H,6-12,70H2,1-5H3,(H2,71,103)(H2,72,104)(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,105,106)/t14-,15-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,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+,59-,60+,61+,62+,63+,64+,65-,66-,67+,69-/m1/s1

Molecular Properties:
- Polar Surface Area: 907.0 Ų
- LogP: -22.3