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34.5877 -31.2103 36.5877 -33.0374 -33.951 -34.76 -35.6735 -34.969 -35.0736 -36.4825 -34.2645 -34.3691 -33.5601 -15.0357 -13.5487 -13.5487 -14.0603 -14.8494 -15.6772 -16.1649 25.75 27.0313 26.8588 26.212 25.3868 24.6331 24.2956 -17.8373 22.8394 -12.8952 -12.5862 27.8977 -16.7569 -17.2254 -18.0151 28.3977 23.7508 23.1585 -19.8673 22.9683 -14.0519 -14.2176 -19.4261 -19.1019 29.6703 28.98 -19.9405 -21.2176 -18.3538 -11.5454 20.9379 34.2777 -10.5672 35.3977 21.9671 -21.019 -20.3376 -19.7858 -21.1683 -21.9869 -21.6727 -22.3005 36.6703 35.98 21.8202 21.9859 -9.3248 -9.1591 19.9597 -22.8898 -22.0971 36.9254 -13.8387 -14.6368 -23.1099 -23.9026 -9.3859 -8.6736 -21.337 17.8976 -9.8303 -9.996 35.3977 -24.6124 -23.8197 30.8977 34.2777 -8.7247 35.5745 20.9609 18.809 18.2167 17.2285 -24.8325 -25.6252 33.0051 33.6953 38.3565 -10.2695 -10.2236 -9.348 -8.2903 -7.555 -8.0325 -9.538 -8.74 -22.2382 -22.7067 -7.3238 18.0812 -6.5689 34.2777 -26.5546 -25.9234 16.7289 15.9709 17.3227 16.7393 35.3977 -24.2718 -5.4633 -5.2976 18.3903 15.5953 16.3533 15.7381 15.1547 35.98 36.6703 31.7777 31.7777 -4.3152 17.6153 -4.4441 35.3977 -25.4068 -24.9383 34.2777 -6.3226 16.5223 17.2804 18.8167 33.0051 33.6953 37.2077 -3.5327 -4.125 14.0908 -24.3912 33.6703 32.98 19.2741 -2.3819 34.2777 -1.4038 20.773 -25.9757 34.4677 -5.3164 19.5832 -0.5215 -0.3558 20.6388 19.8575 19.4595 -24.7375 -24.6003 -25.4663 35.98 36.6703 -27.326 12.3007 13.0587 14.5008 0.6267 21.7511 0.4978 21.7001 30.9677 31.8977 -28.4089 35.3977 11.3632 34.2777 1.4091 0.8168 -1.3807 -28.9982 -28.2055 37.2077 20.2344 20.0686 -27.4455 33.0051 33.6953 -0.7969 -0.2046 22.4549 22.6782 9.3011 -29.2184 -30.0111 2.5599 3.3148 -29.4667 4.7805 4.9462 34.2777 10.2125 9.6202 9.43 -27.8843 -27.5601 20.5102 35.3977 7.1763 -28.5324 -28.8566 -30.3803 8.2818 8.4476 35.98 36.6703 5.4317 31.7777 31.7777 5.2947 -27.1798 -26.8556 -1.6617 -1.885 6.1981 4.7118 5.3042 8.4288 -31.7892 -31.3524 4.2862 35.3977 34.2777 2.2761 33.0051 33.6953 -31.5152 -31.0467 2.2817 -28.1225 5.9334 37.2077 33.6703 32.98 0.8745 0.8773 5.2289 8.8412 31.5051 32.1953 -30.4997 6.0324 34.2777 8.8384 35.3977 32.1703 31.48 7.434 -32.5209 35.98 36.6703 -26.3501 -27.4181 -25.332 -30.9385 -30.6143 30.2777 30.2777 -33.4345 -33.4494 -35.1067 -34.314 34.7777 -30.8133 -33.5539 -35.3268 -36.1195 37.8977 -35.5752 -33.9928 -33.6686 -36.0519 -36.4887 -34.6409 -34.9651 -37.8977 -37.4609 -33.163 8 8 8 8 5 5 5 5 6 5 6 6 5 6 6 3 6 5 5 8 8 5 6 8 8 6 8 8 5 5 5 6 6 5 5 6 5 5 6 5 5 5 5 6 8 8 6 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 6 5 6 5 124 124 127 127 137 141 147 150 151 153 155 164 166 167 172 179 181 183 187 199 199 202 203 206 207 208 212 213 219 220 222 231 234 235 236 237 248 250 251 252 260 263 265 271 274 274 275 278 278 285 287 287 289 290 292 292 294 296 298 301 304 305 306 310 316 320 282 285 295 296 146 148 81 82 79 80 83 86 84 85 89 173 88 92 90 206 207 99 95 212 213 96 217 217 103 101 102 107 105 44 108 106 109 114 113 111 117 115 118 116 278 282 122 285 290 294 292 295 125 298 296 301 300 304 300 305 308 308 129 133 134 135 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11800 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 154 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00780000000000000000000000000162C58B103060C000000000005801FE00001E04100800000D3CE5DE06BFCEF3C99604A80335F77C00828021B1222009D9A1BE6C988A76FEC2D9B397700866F613D8D807FFDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxy-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]oxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-carboxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]butanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxy-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethoxy]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-carboxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-carboxy-1-oxopropyl]amino]-3-(4H-imidazol-4-yl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxohexyl]amino]butanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-5-amino-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-5-[2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-5-amino-2-[[(2<I>S</I>)-2-[[(2<I>R</I>)-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-1-[(2<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-5-amino-2-[[(2<I>S</I>)-2-[[2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-5-amino-2-[[(2<I>S</I>)-2-amino-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxy-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(4<I>H</I>-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]butanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]butanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoylamino]-5-carbamimidamido-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]ethanoylamino]ethanoylamino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoyloxy]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]butanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxy-butanoyl]amino]-5-keto-pentanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5-keto-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]-4-keto-butanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]oxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-carboxy-propanoyl]amino]-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-carboxy-propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-keto-butanoyl]amino]-3-mercapto-propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]amino]-3-mercapto-propanoyl]amino]hexanoyl]amino]succinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C188H282N60O68S8/c1-82(2)48-105(224-169(296)111(54-135(197)259)229-170(297)114(57-138(200)262)231-182(309)130-26-17-47-248(130)186(313)128(80-324)245-165(292)106(49-83(3)4)223-158(285)97(22-11-13-43-189)214-140(264)65-207-139(263)64-208-150(277)84(5)213-156(283)100(32-37-131(193)255)219-157(284)98(24-15-45-204-188(201)202)215-141(265)66-210-154(281)121(73-317)238-163(290)101(33-38-132(194)256)217-151(278)93(191)31-41-143(267)268)164(291)240-127(79-323)181(308)244-125(77-321)179(306)236-118(70-250)175(302)221-102(34-39-133(195)257)160(287)226-108(51-87-61-205-95-20-9-7-18-91(87)95)153(280)209-67-142(266)216-109(52-88-62-206-96-21-10-8-19-92(88)96)167(294)239-122(74-318)155(282)211-68-148(276)316-147(275)42-36-104(220-173(300)116(59-145(271)272)233-184(311)149(85(6)253)246-152(279)94(192)69-249)161(288)225-107(50-86-27-29-90(254)30-28-86)166(293)241-126(78-322)180(307)237-120(72-252)185(312)247-46-16-25-129(247)183(310)232-115(58-144(269)270)174(301)227-110(53-89-63-203-81-212-89)168(295)228-112(55-136(198)260)171(298)243-124(76-320)178(305)222-103(35-40-134(196)258)162(289)235-119(71-251)176(303)230-113(56-137(199)261)172(299)242-123(75-319)177(304)218-99(23-12-14-44-190)159(286)234-117(187(314)315)60-146(273)274/h7-10,18-21,27-30,61-63,81-85,89,93-94,97-130,149,205-206,249-254,317-324H,11-17,22-26,31-60,64-80,189-192H2,1-6H3,(H2,193,255)(H2,194,256)(H2,195,257)(H2,196,258)(H2,197,259)(H2,198,260)(H2,199,261)(H2,200,262)(H,207,263)(H,208,277)(H,209,280)(H,210,281)(H,211,282)(H,213,283)(H,214,264)(H,215,265)(H,216,266)(H,217,278)(H,218,304)(H,219,284)(H,220,300)(H,221,302)(H,222,305)(H,223,285)(H,224,296)(H,225,288)(H,226,287)(H,227,301)(H,228,295)(H,229,297)(H,230,303)(H,231,309)(H,232,310)(H,233,311)(H,234,286)(H,235,289)(H,236,306)(H,237,307)(H,238,290)(H,239,294)(H,240,291)(H,241,293)(H,242,299)(H,243,298)(H,244,308)(H,245,292)(H,246,279)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,314,315)(H4,201,202,204)/t84-,85+,89?,93-,94-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,149-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WKMZPSWMEXVKKG-XITFREQTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -36.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4725.8285724 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C188H282N60O68S8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4727 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CS)C(=O)NCC(=O)OC(=O)CCC(C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CS)C(=O)NC(CO)C(=O)N7CCCC7C(=O)NC(CC(=O)O)C(=O)NC(CC8C=NC=N8)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CO)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CS)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)OC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)N)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC8C=NC=N8)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CO)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4723.8218627 324 40 39 1 0 0 0 0 1 -1