The molecule is an amino octasaccharide comprising four D-GlcNS residues, 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.
IUPAC name: (2S,3S,4R,5R,6R)-6-[(2R,3S,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-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](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]6CO)O[C@@H]5C(=O)O)O[C@@H]4CO)O[C@@H]3C(=O)O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][=N][#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][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][#Branch2][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][Branch1][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][Branch1][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][O][C@@H1][Ring2][Ring2][P][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Branch1][P][C][O][O][C@@H1][Ring2][=Branch1][S][C][=Branch1][C][=O][O][O][C@@H1][Ring2][#Branch1][S][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch2][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][N][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C54H81N5O61S6/c60-5-11-19(64)20(65)15(55-121(85,86)87)47(104-11)111-34-25(70)27(72)52(116-40(34)44(77)78)108-30-12(6-61)105-49(16(21(30)66)56-122(88,89)90)113-35-28(73)37(119-125(97,98)99)54(117-41(35)45(79)80)110-32-14(8-63)107-50(18(23(32)68)58-124(94,95)96)114-36-29(74)38(120-126(100,101)102)53(118-42(36)46(81)82)109-31-13(7-62)106-48(17(22(31)67)57-123(91,92)93)112-33-24(69)26(71)51(115-39(33)43(75)76)103-10-3-1-9(2-4-10)59(83)84/h1-4,11-42,47-58,60-74H,5-8H2,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/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
Topological polar surface area: 1090.0
XLogP: -18.0