Molecule ID: 131708333

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

Description: The molecule is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is a heparin decasaccharide, an amino decasaccharide and an oligosaccharide sulfate.

SMILES: O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[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](OS(=O)(=O)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](OS(=O)(=O)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](OS(=O)(=O)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](O[C@H]%10[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]%10COS(=O)(=O)O)O[C@@H]9C(=O)O)O[C@@H]8COS(=O)(=O)O)O[C@H]7C(=O)O)O[C@@H]6COS(=O)(=O)O)O[C@H]5C(=O)O)O[C@@H]4COS(=O)(=O)O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)O1

SELFIES: [O][=C][Branch1][C][O][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch3][Ring1][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][Branch3][Ring1][C][N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][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][#Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][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][#Branch2][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][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][Branch1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][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][O][C@@H1][Ring2][Ring1][N][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring2][N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Branch1][#C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][=Branch1][#C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Branch2][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][=Branch2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][#Branch2][Branch1][C][=Branch1][C][=O][O][O][C@@H1][Ring2][O][Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][Ring2][N][Branch2]

InChI: InChI=1S/C60H95N5O92S14/c66-7-1-8(46(77)78)136-57(29(7)154-168(118,119)120)142-31-10(3-131-164(106,107)108)138-53(16(20(31)68)63-160(94,95)96)147-36-26(74)40(156-170(124,125)126)59(152-43(36)48(81)82)144-33-12(5-133-166(112,113)114)140-55(18(22(33)70)65-162(100,101)102)149-38-28(76)41(157-171(127,128)129)60(153-45(38)50(85)86)145-34-13(6-134-167(115,116)117)139-54(17(23(34)71)64-161(97,98)99)148-37-27(75)39(155-169(121,122)123)58(151-44(37)49(83)84)143-32-11(4-132-165(109,110)111)137-52(15(21(32)69)62-159(91,92)93)146-35-24(72)25(73)56(150-42(35)47(79)80)141-30-9(2-130-163(103,104)105)135-51(87)14(19(30)67)61-158(88,89)90/h1,7,9-45,51-76,87H,2-6H2,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)/t7-,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-,37-,38-,39+,40+,41+,42-,43+,44+,45+,51-,52+,53+,54+,55+,56+,57-,58+,59+,60+/m0/s1

Molecular Properties:
- Polar Surface Area: 1630.0 Ų
- LogP: -27.0