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-4.0519552230835 -3.375467300415 -84.32539367676 -30.14999961853 -47.15650558472 -47.18302536011 -28.22369194031 -30.88784217834 -86.08403015137 -54.35522079468 -66.34999847412 -65.15650939941 -65.1830291748 -48.15000152588 -85.9827041626 -48.88784408569 -46.22369384766 -63.75910186768 -59.02013015747 -62.4511756897 -90.80397796631 -66.59194946289 -90.21436309814 -92.35910797119 -64.19976043701 -84.34999847412 -82.8056640625 -83.60935211182 -96.08223724365 0 0 -68.15000152588 -66.15000152588 -4.4445538520813 -64.22370147705 -66.88784790039 -9.7802076339722 -33.75242614746 -33.686378479 -30.54757881165 -20.07173347473 -19.26137733459 -16.22826576233 -68.1526184082 -51.75242614746 -51.686378479 -48.5475769043 -30.13849067688 -33.27227783203 -33.46150970459 -22.14999961853 -40.15000152588 -23.79999923706 -86.15000152588 -58.15000152588 -41.79999923706 -51.46150588989 -51.27228164673 -48.13849258423 -69.51976776123 -6.3499999046326 -3.9500451087952 -6.348964214325 -76.15000152588 -34.34999847412 -16.35000038147 -52.34999847412 -38 -24.35000038147 -42.34999847412 -26.14999961853 -26.35000038147 -24 -44.34999847412 -71.82055664062 -59.79999923706 -60.34999847412 -70.34999847412 -44.15000152588 -62.34999847412 -42 -56 -14.35000038147 -78.34999847412 -94.15000152588 -80.34999847412 -88.34999847412 -66.13849639893 -69.27228546143 -69.46150970459 -75.90615844727 -60 -62.15000152588 -38.34999847412 -4.1500000953674 -56.34999847412 -37.79999923706 -74.34999847412 -96.34999847412 -55.79999923706 -98.34999847412 -74 -3.5257151126862 -6.2803726196289 -4.7742848396301 -92.34999847412 -4.3499999046326 -73.80000305176 -77.80000305176 -4.1500000953674 -78.15000152588 -80 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 323 326 327 329 331 332 334 337 338 339 341 343 348 351 352 356 358 362 367 370 37 38 40 244 245 45 246 247 61 62 39 41 39 41 63 42 42 65 46 66 49 67 68 69 37 46 321 322 70 38 71 40 248 324 59 325 73 53 249 74 76 77 45 333 79 54 49 335 336 53 80 54 328 340 60 342 82 330 83 250 60 84 347 59 78 86 88 81 344 354 78 96 251 81 95 98 99 359 93 357 93 113 252 368 171 95 189 209 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 19300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 207 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 55 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 133 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00780000000000000000000000000000000000244891224000000000000000001E0010080000083CF18007020802C00680880021D2983200080020200000088148004813141600800427500007F6009F1183FA7C0F4000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[2-[6-[2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfooxy-tetrahydropyran-3-yl]oxy-3-formamido-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfooxy-tetrahydropyran-3-yl]oxy-3-formamido-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfooxy-tetrahydropyran-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfooxy-tetrahydropyran-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfooxy-tetrahydropyran-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfooxy-tetrahydropyran-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfooxy-tetrahydropyran-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfooxy-tetrahydropyran-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-3,4-disulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[3-acetamido-2-[[6-[[3-acetamido-2-[[6-[[3-acetamido-2-[[6-[[3-acetamido-2-[[6-[[3-acetamido-2-[[6-[[3-acetamido-2-[[6-[[2-[[6-[[2-[[6-[[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-2-carboxy-4,5-disulfooxy-3-oxanyl]oxy]-3-formamido-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-2-carboxy-4,5-disulfooxy-3-oxanyl]oxy]-3-formamido-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-2-carboxy-4,5-disulfooxy-3-oxanyl]oxy]-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-2-carboxy-4,5-disulfooxy-3-oxanyl]oxy]-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-2-carboxy-4,5-disulfooxy-3-oxanyl]oxy]-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-2-carboxy-4,5-disulfooxy-3-oxanyl]oxy]-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-2-carboxy-4,5-disulfooxy-3-oxanyl]oxy]-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-2-carboxy-4,5-disulfooxy-3-oxanyl]oxy]-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-3,4-disulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[2-[6-[2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-3-formamido-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-3-formamido-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4-disulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[2-[6-[2-[6-[3-acetamido-2-oxidanyl-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxy-oxan-3-yl]oxy-3-formamido-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxy-oxan-3-yl]oxy-3-formamido-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxy-oxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxy-oxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxy-oxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxy-oxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxy-oxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-disulfooxy-oxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4-disulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[2-[6-[2-[6-[3-acetamido-2-hydroxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfoxy-tetrahydropyran-3-yl]oxy-3-formamido-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfoxy-tetrahydropyran-3-yl]oxy-3-formamido-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfoxy-tetrahydropyran-3-yl]oxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfoxy-tetrahydropyran-3-yl]oxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfoxy-tetrahydropyran-3-yl]oxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfoxy-tetrahydropyran-3-yl]oxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfoxy-tetrahydropyran-3-yl]oxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-disulfoxy-tetrahydropyran-3-yl]oxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-3,4-disulfoxy-3,4-dihydro-2H-pyran-6-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C124H185N9O207S36/c1-20(136)127-38-57(47(315-351(192,193)194)29(279-107(38)161)9-270-341(162,163)164)289-117-90(333-369(246,247)248)74(325-361(222,223)224)66(82(306-117)99(145)146)298-108-39(125-18-134)58(48(316-352(195,196)197)30(281-108)10-271-342(165,166)167)290-118-91(334-370(249,250)251)75(326-362(225,226)227)67(83(307-118)100(147)148)299-109-40(126-19-135)59(49(317-353(198,199)200)31(282-109)11-272-343(168,169)170)291-119-92(335-371(252,253)254)76(327-363(228,229)230)68(84(308-119)101(149)150)301-111-42(129-22(3)138)61(51(319-355(204,205)206)33(284-111)13-274-345(174,175)176)293-121-94(337-373(258,259)260)78(329-365(234,235)236)70(86(310-121)103(153)154)303-113-44(131-24(5)140)63(53(321-357(210,211)212)35(286-113)15-276-347(180,181)182)295-123-96(339-375(264,265)266)80(331-367(240,241)242)72(88(312-123)105(157)158)305-115-46(133-26(7)142)65(55(323-359(216,217)218)37(288-115)17-278-349(186,187)188)297-124-97(340-376(267,268)269)81(332-368(243,244)245)73(89(313-124)106(159)160)304-114-45(132-25(6)141)64(54(322-358(213,214)215)36(287-114)16-277-348(183,184)185)296-122-95(338-374(261,262)263)79(330-366(237,238)239)71(87(311-122)104(155)156)302-112-43(130-23(4)139)62(52(320-356(207,208)209)34(285-112)14-275-346(177,178)179)294-120-93(336-372(255,256)257)77(328-364(231,232)233)69(85(309-120)102(151)152)300-110-41(128-21(2)137)60(50(318-354(201,202)203)32(283-110)12-273-344(171,172)173)292-116-56(324-360(219,220)221)27(314-350(189,190)191)8-28(280-116)98(143)144/h8,18-19,27,29-97,107-124,161H,9-17H2,1-7H3,(H,125,134)(H,126,135)(H,127,136)(H,128,137)(H,129,138)(H,130,139)(H,131,140)(H,132,141)(H,133,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(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)(H,210,211,212)(H,213,214,215)(H,216,217,218)(H,219,220,221)(H,222,223,224)(H,225,226,227)(H,228,229,230)(H,231,232,233)(H,234,235,236)(H,237,238,239)(H,240,241,242)(H,243,244,245)(H,246,247,248)(H,249,250,251)(H,252,253,254)(H,255,256,257)(H,258,259,260)(H,261,262,263)(H,264,265,266)(H,267,268,269) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 KOWXUYYCPOUQBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -50 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 6265.41633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C124H185N9O207S36 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 6268.0718 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)OS(=O)(=O)O)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)COS(=O)(=O)O)OS(=O)(=O)O)OC8C(C(C(C(O8)C(=O)O)OC9C(C(C(C(O9)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C=C(O1)C(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC=O)OS(=O)(=O)O)OS(=O)(=O)O)NC=O)OS(=O)(=O)O)OS(=O)(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)OS(=O)(=O)O)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)COS(=O)(=O)O)OS(=O)(=O)O)OC8C(C(C(C(O8)C(=O)O)OC9C(C(C(C(O9)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C=C(O1)C(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC=O)OS(=O)(=O)O)OS(=O)(=O)O)NC=O)OS(=O)(=O)O)OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 3530 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 6262.417179 376 88 0 88 0 0 0 0 1 512