Molecule ID: 131708327

IUPAC Name: (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(3S,4S,5R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(3S,4R,5R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(3S,4R,5R)-2-carboxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-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-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Description: The molecule is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.

SMILES: O=C(O)C1=C[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@@H]3C(C(=O)O)OC(O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@@H]5C(C(=O)O)OC(O[C@H]6[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@@H]7C(C(=O)O)OC(O[C@H]8[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]8CO)[C@H](O)[C@H]7O)O[C@@H]6CO)[C@H](O)[C@H]5O)O[C@@H]4CO)[C@H](OS(=O)(=O)O)[C@H]3O)O[C@@H]2CO)O1

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

InChI: InChI=1S/C48H76N4O55S5/c53-2-8-26(17(59)12(41(76)92-8)49-108(77,78)79)98-46-23(65)21(63)30(34(104-46)38(70)71)101-42-13(50-109(80,81)82)19(61)28(10(4-55)94-42)99-47-24(66)22(64)31(35(105-47)39(72)73)102-43-15(52-111(86,87)88)20(62)29(11(5-56)96-43)100-48-33(107-112(89,90)91)25(67)32(36(106-48)40(74)75)103-44-14(51-110(83,84)85)18(60)27(9(3-54)95-44)97-45-16(58)6(57)1-7(93-45)37(68)69/h1,6,8-36,41-67,76H,2-5H2,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)/t6-,8+,9+,10+,11+,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?,41-,42+,43+,44+,45-,46?,47?,48?/m0/s1

Molecular Properties:
- Polar Surface Area: 982.0 Ų
- LogP: -19.2