Molecule ID: 121596196

IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R)-2-carboxy-4,5-dihydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an amino octasaccharide comprising three D-GlcNS(6S) residues, one D-GlcNS(6S) residue, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.

SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]5[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]6[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)C(Oc8ccc([N+](=O)[O-])cc8)O[C@@H]7C(=O)O)O[C@@H]6COS(=O)(=O)O)O[C@@H]5C(=O)O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O

SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][#C][#C][O][C@H1][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][=N][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][O][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch2][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][=Branch1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C@@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@@H1][Ring2][Branch1][Branch1][C][=Branch1][C][=O][O][O][C@@H1][Ring2][=Branch1][Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@@H1][Ring2][#Branch1][Branch2][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Branch2][N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch2][O][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O]

InChI: InChI=1S/C54H81N5O76S11/c60-19-11(5-113-140(92,93)94)118-47(15(20(19)61)55-136(80,81)82)125-34-24(65)26(67)52(130-40(34)44(72)73)124-31-14(8-116-143(101,102)103)121-50(18(58-139(89,90)91)32(31)133-144(104,105)106)128-36-28(69)38(135-146(110,111)112)54(132-42(36)46(76)77)123-30-13(7-115-142(98,99)100)120-49(17(22(30)63)57-138(86,87)88)127-35-27(68)37(134-145(107,108)109)53(131-41(35)45(74)75)122-29-12(6-114-141(95,96)97)119-48(16(21(29)62)56-137(83,84)85)126-33-23(64)25(66)51(129-39(33)43(70)71)117-10-3-1-9(2-4-10)59(78)79/h1-4,11-42,47-58,60-69H,5-8H2,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,47-,48-,49-,50-,51?,52-,53-,54-/m1/s1

Molecular Properties:
- Polar Surface Area: 1350.0 Ų
- LogP: -20.5