Molecule ID: 131708325

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,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-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)-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-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](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][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][N][#C][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][=Branch2][C][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][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][Branch1][=Branch2][O][O][C@@H1][Ring2][=Branch1][#Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][#Branch1][Branch2][O][O][C@@H1][Ring2][Branch2][=Branch1][C][O][O][Ring2][Branch2][P]

InChI: InChI=1S/C48H76N4O58S6/c53-2-8-25(17(59)12(41(75)94-8)49-111(76,77)78)100-46-22(64)21(63)29(34(106-46)38(69)70)103-42-14(51-113(82,83)84)19(61)27(10(4-55)97-42)101-47-33(110-116(91,92)93)24(66)31(36(108-47)40(73)74)105-44-15(52-114(85,86)87)20(62)28(11(5-56)98-44)102-48-32(109-115(88,89)90)23(65)30(35(107-48)39(71)72)104-43-13(50-112(79,80)81)18(60)26(9(3-54)96-43)99-45-16(58)6(57)1-7(95-45)37(67)68/h1,6,8-36,41-66,75H,2-5H2,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)/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: 1030.0 Ų
- LogP: -19.6