Molecule ID: 131708309

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-[(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-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-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-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-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 hexadecasaccharide 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, 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, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]7-GlcNS6S It is a heparin hexadecasaccharide, an amino oligosaccharide 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](OS(=O)(=O)O)[C@H](O[C@H]%10[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]%11[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]%12[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]%13[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]%14[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]%15[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]%16[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]%16COS(=O)(=O)O)O[C@H]%15C(=O)O)O[C@@H]%14COS(=O)(=O)O)O[C@H]%13C(=O)O)O[C@@H]%12COS(=O)(=O)O)O[C@H]%11C(=O)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][Ring2][C][S][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][S][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch3][Ring1][=C][Branch2][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][N][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch3][Ring1][=Branch2][P][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][#Branch1][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch3][Ring1][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][Branch3][Ring1][Ring1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][P][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][=C][#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][N][#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@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Branch2][#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][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][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][S][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring2][S][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][=Branch1][Ring1][C][=Branch1][C][=O][O][O][C@@H1][Ring2][#Branch1][Ring1][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][=Branch2][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][#Branch2][=Branch2][C][=Branch1][C][=O][O][O][C@@H1][Ring2][O][=Branch2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][N][N][C][=Branch1][C][=O][O][O][C@@H1][Ring2][=N][N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][=C][#C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][#C][#C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][P][C][C][=Branch1][C][=O][O][O][C@@H1][Ring3][Ring1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][Ring3][Ring1][Ring1][Branch1]

InChI: InChI=1S/C96H152N8O152S24/c105-10-1-11(73(121)122)219-89(43(10)249-273(186,187)188)227-45-13(3-211-266(165,166)167)220-82(21(29(45)107)98-258(141,142)143)235-53-37(115)60(251-275(192,193)194)91(243-67(53)75(125)126)229-47-15(5-213-268(171,172)173)222-84(23(31(47)109)100-260(147,148)149)237-55-39(117)62(253-277(198,199)200)93(245-69(55)77(129)130)231-49-17(7-215-270(177,178)179)224-86(25(33(49)111)102-262(153,154)155)239-57-41(119)64(255-279(204,205)206)95(247-71(57)79(133)134)233-51-19(9-217-272(183,184)185)226-88(27(35(51)113)104-264(159,160)161)241-58-42(120)65(256-280(207,208)209)96(248-72(58)80(135)136)234-50-18(8-216-271(180,181)182)225-87(26(34(50)112)103-263(156,157)158)240-56-40(118)63(254-278(201,202)203)94(246-70(56)78(131)132)232-48-16(6-214-269(174,175)176)223-85(24(32(48)110)101-261(150,151)152)238-54-38(116)61(252-276(195,196)197)92(244-68(54)76(127)128)230-46-14(4-212-267(168,169)170)221-83(22(30(46)108)99-259(144,145)146)236-52-36(114)59(250-274(189,190)191)90(242-66(52)74(123)124)228-44-12(2-210-265(162,163)164)218-81(137)20(28(44)106)97-257(138,139)140/h1,10,12-72,81-120,137H,2-9H2,(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H,153,154,155)(H,156,157,158)(H,159,160,161)(H,162,163,164)(H,165,166,167)(H,168,169,170)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182)(H,183,184,185)(H,186,187,188)(H,189,190,191)(H,192,193,194)(H,195,196,197)(H,198,199,200)(H,201,202,203)(H,204,205,206)(H,207,208,209)/t10-,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+,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,81-,82+,83+,84+,85+,86+,87+,88+,89-,90+,91+,92+,93+,94+,95+,96+/m0/s1

Molecular Properties:
- Polar Surface Area: 2680.0 Ų
- LogP: -43.9