Molecule ID: 118796900

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

Description: The molecule is an amino nonasaccharide consisting of beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a C-nitro compound, a carbohydrate acid derivative, a glycoside, an amino nonasaccharide 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](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](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@H](O[C@H]8[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](Oc%10ccc([N+](=O)[O-])cc%10)O[C@@H]9C(=O)O)O[C@@H]8COS(=O)(=O)O)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

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

InChI: InChI=1S/C60H89N5O64S5/c66-5-11-34(117-57-29(79)23(73)24(74)42(125-57)47(84)85)19(69)15(61-130(96,97)98)52(113-11)121-39-26(76)31(81)58(127-44(39)49(88)89)118-35-12(6-67)114-53(16(20(35)70)62-131(99,100)101)122-40-27(77)32(82)59(128-45(40)50(90)91)119-36-13(7-68)115-54(17(21(36)71)63-132(102,103)104)123-41-28(78)33(83)60(129-46(41)51(92)93)120-37-14(8-111-134(108,109)110)116-55(18(22(37)72)64-133(105,106)107)124-38-25(75)30(80)56(126-43(38)48(86)87)112-10-3-1-9(2-4-10)65(94)95/h1-4,11-46,52-64,66-83H,5-8H2,(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(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+,43+,44+,45+,46+,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1

Molecular Properties:
- Polar Surface Area: 1130.0 Ų
- LogP: -19.5