Molecule ID: 131708324

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,4S,5R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(3S,4S,5R)-2-carboxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-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-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)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-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(2SO4)-GlcNSO3-HexA(2SO4)-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](OS(=O)(=O)O)[C@H]7O)O[C@@H]6CO)[C@H](OS(=O)(=O)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][O][#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][#Branch2][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][=N][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][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][Ring1][=C][O][O][C@@H1][Ring2][Ring2][N][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][Branch1][=N][O][O][C@@H1][Ring2][=Branch1][O][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][#Branch1][N][O][O][C@@H1][Ring2][Branch2][#Branch2][C][O][O][Ring2][=Branch2][Branch1]

InChI: InChI=1S/C48H76N4O61S7/c53-2-8-24(17(59)12(41(74)96-8)49-114(75,76)77)102-46-31(111-118(87,88)89)21(63)28(34(108-46)38(68)69)106-43-14(51-116(81,82)83)19(61)26(10(4-55)99-43)104-48-33(113-120(93,94)95)23(65)30(36(110-48)40(72)73)107-44-15(52-117(84,85)86)20(62)27(11(5-56)100-44)103-47-32(112-119(90,91)92)22(64)29(35(109-47)39(70)71)105-42-13(50-115(78,79)80)18(60)25(9(3-54)98-42)101-45-16(58)6(57)1-7(97-45)37(66)67/h1,6,8-36,41-65,74H,2-5H2,(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)/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: 1090.0 Ų
- LogP: -20.0