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183 186 188 192 199 203 203 212 213 216 219 220 221 225 236 243 108 249 257 127 123 270 131 297 147 152 155 159 318 167 175 339 343 348 187 191 193 197 200 207 212 213 220 221 224 229 222 222 232 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C00000300000000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxo-ethyl)-19-(3-amino-3-oxo-propyl)-39,96-bis(carboxymethyl)-21,27,30,66-tetrakis(3-guanidinopropyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-16-isobutyl-5a,10-diisopropyl-54-methyl-13,60-bis[(1S)-1-methylpropyl]-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-21,27,30,66-tetrakis(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a,10-di(propan-2-yl)-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>R</I>,5<I>a</I><I>S</I>,7<I>S</I>,10<I>S</I>,13<I>S</I>,16<I>S</I>,19<I>S</I>,21<I>S</I>,24<I>R</I>,27<I>S</I>,30<I>S</I>,33<I>S</I>,36<I>S</I>,39<I>S</I>,42<I>R</I>,48<I>S</I>,54<I>S</I>,57<I>R</I>,60<I>S</I>,63<I>R</I>,66<I>S</I>,72<I>S</I>,78<I>S</I>,81<I>R</I>,87<I>S</I>,93<I>S</I>,96<I>S</I>)-72-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,60-bis[(2<I>S</I>)-butan-2-yl]-21,27,30,66-tetrakis(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-<I>a</I>,2,3<I>a</I>,6<I>a</I>,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5<I>a</I>,10-di(propan-2-yl)-9<I>a</I>,10<I>a</I>,13<I>a</I>,14<I>a</I>,17<I>a</I>,18<I>a</I>-hexathia-1<I>a</I>,3,4<I>a</I>,7<I>a</I>,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.4<SUP>24,63</SUP>.4<SUP>42,81</SUP>.0<SUP>3,7</SUP>.0<SUP>44,48</SUP>]nonadecahectan-33-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-21,27,30,66-tetrakis(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a,10-di(propan-2-yl)-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-azanyl-2-oxidanylidene-ethyl)-19-(3-azanyl-3-oxidanylidene-propyl)-13,60-bis[(2S)-butan-2-yl]-21,27,30,66-tetrakis(3-carbamimidamidopropyl)-36,87,93-tris(hydroxymethyl)-39,96-bis(2-hydroxy-2-oxoethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontakis(oxidanylidene)-5a,10-di(propan-2-yl)-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-keto-ethyl)-19-(3-amino-3-keto-propyl)-39,96-bis(carboxymethyl)-21,27,30,66-tetrakis(3-guanidinopropyl)-78-(4-hydroxybenzyl)-16-isobutyl-5a,10-diisopropyl-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaketo-54-methyl-36,87,93-trimethylol-13,60-bis[(1S)-1-methylpropyl]-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C136H215N47O46S6/c1-12-63(9)104-130(227)175-84-56-232-231-55-83-122(219)166-71(22-16-34-149-135(143)144)114(211)165-72(23-17-35-150-136(145)146)115(212)168-77(42-100(199)200)118(215)171-81(53-186)121(218)169-78(43-101(201)202)119(216)176-86-58-234-230-54-82(174-117(214)74(39-66-26-28-67(187)29-27-66)159-94(192)48-154-110(207)75(40-91(138)189)160-95(193)47-153-109(206)70(164-123(84)220)21-15-33-148-134(141)142)113(210)156-50-96(194)161-79(51-184)112(209)155-49-97(195)162-80(52-185)120(217)167-76(41-99(197)198)111(208)152-44-92(190)151-45-98(196)178-102(61(5)6)127(224)177-87(59-235-233-57-85(124(221)180-104)172-107(204)65(11)158-93(191)46-157-125(222)88-24-18-36-182(88)131(86)228)132(229)183-37-19-25-89(183)126(223)179-103(62(7)8)128(225)181-105(64(10)13-2)129(226)170-73(38-60(3)4)116(213)163-69(30-31-90(137)188)106(203)68(108(205)173-83)20-14-32-147-133(139)140/h26-29,60-65,68-89,102-105,184-187H,12-25,30-59H2,1-11H3,(H2,137,188)(H2,138,189)(H,151,190)(H,152,208)(H,153,206)(H,154,207)(H,155,209)(H,156,210)(H,157,222)(H,158,191)(H,159,192)(H,160,193)(H,161,194)(H,162,195)(H,163,213)(H,164,220)(H,165,211)(H,166,219)(H,167,217)(H,168,212)(H,169,218)(H,170,226)(H,171,215)(H,172,204)(H,173,205)(H,174,214)(H,175,227)(H,176,216)(H,177,224)(H,178,196)(H,179,223)(H,180,221)(H,181,225)(H,197,198)(H,199,200)(H,201,202)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)(H4,145,146,150)/t63-,64-,65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,102-,103-,104-,105-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DMZKJPNLTAGONS-VLXMSEKJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -14 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3435.4287144 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C136H215N47O46S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3436.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)C(C)C)C(C)C)CC(=O)O)CO)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)[C@@H](C)CC)C(C)C)C(C)C)CC(=O)O)CO)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1640 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3434.4253596 235 29 29 0 0 0 0 0 1 -1