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9.8669 18.4448 6.5799 -13.4237 19.2108 18.6184 -18.4852 -15.6398 8.5085 20.1505 -20.8359 19.5581 17.5051 -1.7751 -4.53 -19.6038 6.7536 -14.0664 16.0975 -19.4249 -19.1037 20.9166 -17.3718 -19.6037 18.026 -16.5058 -20.6038 -21.1038 18.9657 -22.1038 -1.0652 -5.72 4.4095 -0.309 -4.41 -12.5366 4.3993 -11.584 0.6507 -6.8856 -4.22 1.1056 -2.72 1.5704 3.0608 -9.8829 -10.2007 -12.1059 5.5228 -3.84 8.4523 2.2948 -9.4522 -3.65 -2.34 6.7976 1.698 -5.72 -8.0689 -7.1163 3.2761 3.5774 9.2086 3.4498 -16.4981 -9.8999 5.6776 -15.3134 -17.2544 9.1107 -16.0696 5.8675 -13.3063 -1.41 -15.4113 9.5656 7.1776 1.1814 -8.9303 -16.596 -15.1041 10.3977 11.2156 8.1076 13.927 -13.8636 11.445 -14.425 12.7937 13.9168 13.095 12.5783 10.699 -17.9088 15.0403 -1.7653 -3.91 -18.7747 -18.2378 -16.8348 5.5326 2.0593 1.3635 -6.6376 -5.9474 12.9673 -12.2268 2.2661 1.9935 -9.4692 -9.3308 16.3151 -15.9688 7.7522 11.709 10.9241 -17.8268 15.1951 -13.8527 -13.3404 -17.7008 -17.7008 -18.5668 15.3851 -19.9698 17.6251 16.6951 -19.9698 15.0501 11.7836 11.511 17.9698 18.6282 18.7261 8.0336 -16.8349 20.7331 -21.2344 -20.4374 19.0832 -2.1736 -2.25 -1.3766 -3.9931 -4.22 -5.0669 -18.9838 6.143 6.8612 7.3642 -14.5414 -14.465 -13.5915 -1.72 -0.9993 -11.1685 16.5724 7.7976 -14.791 -19.637 -20.0075 -19.2128 -18.7937 17.2698 21.2266 20.4416 8.5183 1.4265 -9.411 0.8044 -10.7638 -6.15 4.4684 -8.1101 -2.84 -5.473 6.2229 -19.9137 -15.1029 5.3536 11.6343 -18.6491 6.6776 -16.8946 -13.9341 20.3144 13.9859 17.3151 15.7404 10.3219 -16.1958 -15.9689 -16.8158 -20.9138 -20.4139 -21.3729 3.5715 -9.15 0.635 -9.1362 13.7631 14.8711 -11.4324 16.1951 -23.1049 18.7537 19.5483 19.1778 10.8428 21.1519 -23.971 -18.4699 23.971 -23.2238 -20.7237 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 3.4.6.11 Cactvs xemistry.com 2019.06.18 19300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 207 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 55 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FFE00780000000000000000000000000000000000244891224000000000000000001E0010080000083CF18007020802C00680880021D2983200080020200000088148004813141600800427500007F6009F1183FA7C0F4000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 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 2.6.6 LexiChem openeye.com 2019.06.18 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 Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 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-2<I>H</I>-pyran-6-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 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 2.6.6 LexiChem openeye.com 2019.06.18 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 2.6.6 LexiChem openeye.com 2019.06.18 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 1.0.5 InChI iupac.org 2019.06.18 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 1.0.5 InChI iupac.org 2019.06.18 KOWXUYYCPOUQBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -50 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 6265.4163360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C124H185N9O207S36 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 6268 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 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 2.1.5 OEChem openeye.com 2019.06.18 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 3.4.6.11 Cactvs xemistry.com 2019.06.18 3530 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 6262.4171854 376 88 0 88 0 0 0 0 1 -1