Molecule ID: 121596195

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-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-4-hydroxy-5-(sulfoamino)-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 four D-GlcNS(6S) 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.

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]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][#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][=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][Branch2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch2][#Branch1][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/C54H81N5O73S10/c60-19-11(5-111-137(93,94)95)116-47(15(20(19)61)55-133(81,82)83)123-34-25(66)27(68)52(128-40(34)44(73)74)120-30-12(6-112-138(96,97)98)117-49(16(21(30)62)56-134(84,85)86)125-35-28(69)37(131-141(105,106)107)54(129-41(35)45(75)76)122-32-14(8-114-140(102,103)104)119-50(18(23(32)64)58-136(90,91)92)126-36-29(70)38(132-142(108,109)110)53(130-42(36)46(77)78)121-31-13(7-113-139(99,100)101)118-48(17(22(31)63)57-135(87,88)89)124-33-24(65)26(67)51(127-39(33)43(71)72)115-10-3-1-9(2-4-10)59(79)80/h1-4,11-42,47-58,60-70H,5-8H2,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)/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: 1300.0 Ų
- LogP: -20.1