Molecule ID: 131708321

IUPAC Name: (2R,3R,4S)-2-[(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,6R)-6-[(3S,4R,5R)-2-carboxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-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-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)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4). 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]8COS(=O)(=O)O)[C@H](O)[C@H]7O)O[C@@H]6COS(=O)(=O)O)[C@H](O)[C@H]5O)O[C@@H]4COS(=O)(=O)O)[C@H](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][#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][#Branch2][O][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][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][Branch1][=N][O][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][Branch2][Ring2][Branch1][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][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][O][C@@H1][Ring2][Ring2][N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][=N][O][O][C@@H1][Ring2][=Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][N][O][O][C@@H1][Ring2][Branch2][#Branch2][C][O][O][Ring2][=Branch2][Branch1]

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