Molecule ID: 131708307

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,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-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 icosasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl,2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose units joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S. It is a heparin icosasaccharide, 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[C@H]%17[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]%18[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]%19[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]%20[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]%20COS(=O)(=O)O)O[C@H]%19C(=O)O)O[C@@H]%18COS(=O)(=O)O)O[C@H]%17C(=O)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][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][Branch3][Ring2][=Branch2][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][Ring2][#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][Ring2][Branch1][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][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][C@H1][Ring3][Ring1][Ring1][Branch1][C][=Branch1][C][=O][O][O][C@@H1][Ring3][Ring1][Ring2][Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring3][Ring1][Branch1][Branch2][C][=Branch1][C][=O][O][O][C@@H1][Ring3][Ring1][=Branch1][Branch2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][Ring3][Ring1][#Branch1][O]

InChI: InChI=1S/C120H190N10O190S30/c131-12-1-13(91(151)152)273-111(53(12)311-341(232,233)234)283-55-15(3-263-332(205,206)207)274-102(25(35(55)133)122-322(175,176)177)293-65-45(143)74(313-343(238,239)240)113(303-83(65)93(155)156)285-57-17(5-265-334(211,212)213)276-104(27(37(57)135)124-324(181,182)183)295-67-47(145)76(315-345(244,245)246)115(305-85(67)95(159)160)287-59-19(7-267-336(217,218)219)278-106(29(39(59)137)126-326(187,188)189)297-69-49(147)78(317-347(250,251)252)117(307-87(69)97(163)164)289-61-21(9-269-338(223,224)225)280-108(31(41(61)139)128-328(193,194)195)299-71-51(149)80(319-349(256,257)258)119(309-89(71)99(167)168)291-63-23(11-271-340(229,230)231)282-110(33(43(63)141)130-330(199,200)201)301-72-52(150)81(320-350(259,260)261)120(310-90(72)100(169)170)292-62-22(10-270-339(226,227)228)281-109(32(42(62)140)129-329(196,197)198)300-70-50(148)79(318-348(253,254)255)118(308-88(70)98(165)166)290-60-20(8-268-337(220,221)222)279-107(30(40(60)138)127-327(190,191)192)298-68-48(146)77(316-346(247,248)249)116(306-86(68)96(161)162)288-58-18(6-266-335(214,215)216)277-105(28(38(58)136)125-325(184,185)186)296-66-46(144)75(314-344(241,242)243)114(304-84(66)94(157)158)286-56-16(4-264-333(208,209)210)275-103(26(36(56)134)123-323(178,179)180)294-64-44(142)73(312-342(235,236)237)112(302-82(64)92(153)154)284-54-14(2-262-331(202,203)204)272-101(171)24(34(54)132)121-321(172,173)174/h1,12,14-90,101-150,171H,2-11H2,(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,172,173,174)(H,175,176,177)(H,178,179,180)(H,181,182,183)(H,184,185,186)(H,187,188,189)(H,190,191,192)(H,193,194,195)(H,196,197,198)(H,199,200,201)(H,202,203,204)(H,205,206,207)(H,208,209,210)(H,211,212,213)(H,214,215,216)(H,217,218,219)(H,220,221,222)(H,223,224,225)(H,226,227,228)(H,229,230,231)(H,232,233,234)(H,235,236,237)(H,238,239,240)(H,241,242,243)(H,244,245,246)(H,247,248,249)(H,250,251,252)(H,253,254,255)(H,256,257,258)(H,259,260,261)/t12-,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-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,101-,102+,103+,104+,105+,106+,107+,108+,109+,110+,111-,112+,113+,114+,115+,116+,117+,118+,119+,120+/m0/s1

Molecular Properties:
- Polar Surface Area: 3350.0 Ų
- LogP: -54.9