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0.3618 -8.4772 -7.7888 -7.2136 4.8417 4.8313 -4.4433 -4.9367 -4.212 3.9598 2.8874 -6.9631 -7.6852 -7.1878 6.4203 -3.42 3.3094 -6.3827 4.0696 -8.0533 6.7981 5.9211 -0.8718 2.2618 2.8666 5.667 4.7673 5.085 7.5517 7.6909 6.7398 7.8269 7.202 7.315 7.493 6.6345 9.1104 8.8362 8.0034 9.2731 3 3 3 3 3 3 8 8 8 8 3 3 3 3 8 8 8 8 8 8 8 8 3 3 3 3 8 8 3 3 3 3 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 78 82 87 89 98 99 103 103 104 104 105 108 109 110 111 112 113 114 118 119 121 122 123 129 130 131 140 140 141 147 148 149 151 152 160 161 162 165 166 167 170 172 174 186 191 193 194 79 85 93 92 100 101 111 112 113 114 115 106 116 14 118 119 121 122 124 124 125 125 126 136 135 138 151 152 146 157 143 155 160 161 164 164 168 178 177 176 179 32 33 189 195 196 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE007000000000000000000000000001600000003060C0000000000000015000001E04100800000D3CE5D806B20E83C00200880221D218000200002020000888818E08880A763E82D13394700026F611989807BDDFA28E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[73-(4-aminobutyl)-76-(2-amino-2-oxo-ethyl)-64-(3-amino-3-oxo-propyl)-34,70-dibenzyl-37,49,55,82-tetrakis(1-hydroxyethyl)-10,58,61-tris(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-22-isobutyl-19,40-diisopropyl-85-methyl-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosaoxo-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.41.4.413,52.431,67.024,28]nonanonacontan-7-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[73-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-64-(3-amino-3-oxopropyl)-37,49,55,82-tetrakis(1-hydroxyethyl)-10,58,61-tris(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-85-methyl-22-(2-methylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosaoxo-34,70-bis(phenylmethyl)-19,40-di(propan-2-yl)-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.41.4.413,52.431,67.024,28]nonanonacontan-7-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[73-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-64-(3-amino-3-oxopropyl)-34,70-dibenzyl-37,49,55,82-tetrakis(1-hydroxyethyl)-10,58,61-tris(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-85-methyl-22-(2-methylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosaoxo-19,40-di(propan-2-yl)-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.41.4.4<SUP>13,52</SUP>.4<SUP>31,67</SUP>.0<SUP>24,28</SUP>]nonanonacontan-7-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[73-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-64-(3-amino-3-oxopropyl)-34,70-dibenzyl-37,49,55,82-tetrakis(1-hydroxyethyl)-10,58,61-tris(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-85-methyl-22-(2-methylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosaoxo-19,40-di(propan-2-yl)-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.41.4.413,52.431,67.024,28]nonanonacontan-7-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[73-(4-azanylbutyl)-76-(2-azanyl-2-oxidanylidene-ethyl)-64-(3-azanyl-3-oxidanylidene-propyl)-37,49,55,82-tetrakis(1-hydroxyethyl)-10,58,61-tris(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-85-methyl-22-(2-methylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosakis(oxidanylidene)-34,70-bis(phenylmethyl)-19,40-di(propan-2-yl)-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.41.4.413,52.431,67.024,28]nonanonacontan-7-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[73-(4-aminobutyl)-76-(2-amino-2-keto-ethyl)-64-(3-amino-3-keto-propyl)-34,70-dibenzyl-16-(4-hydroxybenzyl)-37,49,55,82-tetrakis(1-hydroxyethyl)-22-isobutyl-19,40-diisopropyl-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosaketo-85-methyl-10,58,61-trimethylol-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.41.4.413,52.431,67.024,28]nonanonacontan-7-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C120H177N31O40S6/c1-54(2)37-73-120(191)151-36-20-26-83(151)113(184)143-81-52-196-194-50-79-108(179)132-69(38-62-21-14-12-15-22-62)102(173)130-66(25-18-19-35-121)99(170)135-72(41-85(123)161)97(168)124-44-88(164)145-92(58(8)155)116(187)127-57(7)96(167)140-77-48-192-193-49-78(129-87(163)43-126-114(185)90(55(3)4)147-119(190)95(61(11)158)148-104(175)70(133-110(81)181)39-63-23-16-13-17-24-63)111(182)149-94(60(10)157)118(189)144-82(112(183)150-93(59(9)156)117(188)139-76(47-154)106(177)138-74(45-152)105(176)131-68(101(172)141-79)31-33-84(122)160)53-197-195-51-80(142-107(178)75(46-153)137-100(171)67(32-34-89(165)166)128-86(162)42-125-98(77)169)109(180)134-71(40-64-27-29-65(159)30-28-64)103(174)146-91(56(5)6)115(186)136-73/h12-17,21-24,27-30,54-61,66-83,90-95,152-159H,18-20,25-26,31-53,121H2,1-11H3,(H2,122,160)(H2,123,161)(H,124,168)(H,125,169)(H,126,185)(H,127,187)(H,128,162)(H,129,163)(H,130,173)(H,131,176)(H,132,179)(H,133,181)(H,134,180)(H,135,170)(H,136,186)(H,137,171)(H,138,177)(H,139,188)(H,140,167)(H,141,172)(H,142,178)(H,143,184)(H,144,189)(H,145,164)(H,146,174)(H,147,190)(H,148,175)(H,149,182)(H,150,183)(H,165,166) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HLXPUKTVQPHDNH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -8.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2885.1126914 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C120H177N31O40S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2886.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)CCCCN)CC6=CC=CC=C6)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)O)CO)CO)CCC(=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C(C)C)C(C)O)CC7=CC=CC=C7)CC(C)C)C(C)C)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)C(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)CCCCN)CC6=CC=CC=C6)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)O)CO)CO)CCC(=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C(C)C)C(C)O)CC7=CC=CC=C7)CC(C)C)C(C)C)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)C(C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1270 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2884.1093366 197 29 0 29 0 0 0 0 1 -1