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6 6 6 5 6 5 5 5 5 5 8 8 5 6 5 8 8 5 5 5 8 8 6 6 5 5 6 5 5 6 5 8 8 6 6 8 8 5 6 8 8 6 6 6 79 83 84 89 91 93 98 102 103 112 113 113 115 117 118 120 121 122 126 129 131 132 137 138 143 144 146 151 153 157 159 165 165 171 173 174 175 180 182 183 184 187 199 200 210 217 218 96 226 99 237 108 247 261 120 121 116 16 128 131 132 271 140 141 136 136 295 296 150 154 308 319 164 161 25 174 175 185 179 183 184 360 189 190 190 191 206 208 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6980 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 31 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D3CE5D806B20E83C00200880221D218000200002020000888818E08880A763E82D13394700026F611989807BDDFA28E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-bis(2-amino-2-oxo-ethyl)-43-benzyl-22,28-bis[(1R)-1-hydroxyethyl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-13,16-diisobutyl-46,85-diisopropyl-19,58-dimethyl-25,40,70-tris[(1S)-1-methylpropyl]-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-bis(2-amino-2-oxoethyl)-25,40,70-tris[(2S)-butan-2-yl]-22,28-bis[(1R)-1-hydroxyethyl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-dimethyl-13,16-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-43-(phenylmethyl)-46,85-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1<I>R</I>,7<I>R</I>,13<I>S</I>,16<I>S</I>,19<I>S</I>,22<I>S</I>,25<I>S</I>,28<I>S</I>,31<I>R</I>,34<I>S</I>,40<I>S</I>,43<I>S</I>,46<I>S</I>,49<I>R</I>,52<I>S</I>,55<I>S</I>,58<I>S</I>,61<I>R</I>,64<I>S</I>,70<I>S</I>,76<I>S</I>,79<I>S</I>,82<I>R</I>,85<I>S</I>,88<I>S</I>,91<I>S</I>,94<I>S</I>)-88-(4-aminobutyl)-76,91-bis(2-amino-2-oxoethyl)-43-benzyl-25,40,70-tris[(2<I>S</I>)-butan-2-yl]-22,28-bis[(1<I>R</I>)-1-hydroxyethyl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-dimethyl-13,16-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-46,85-di(propan-2-yl)-2<I>a</I>,3<I>a</I>,6<I>a</I>,7<I>a</I>,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.4<SUP>7,61</SUP>.4<SUP>31,82</SUP>.0<SUP>34,38</SUP>.0<SUP>64,68</SUP>]octahectan-55-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-bis(2-amino-2-oxoethyl)-43-benzyl-25,40,70-tris[(2S)-butan-2-yl]-22,28-bis[(1R)-1-hydroxyethyl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-dimethyl-13,16-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-46,85-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-azanylbutyl)-76,91-bis(2-azanyl-2-oxidanylidene-ethyl)-25,40,70-tris[(2S)-butan-2-yl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-dimethyl-13,16-bis(2-methylpropyl)-22,28-bis[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontakis(oxidanylidene)-43-(phenylmethyl)-46,85-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-bis(2-amino-2-keto-ethyl)-43-benzyl-79-(4-hydroxybenzyl)-22,28-bis[(1R)-1-hydroxyethyl]-13,16-diisobutyl-46,85-diisopropyl-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaketo-19,58-dimethyl-52,94-dimethylol-25,40,70-tris[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C131H203N33O39S6/c1-19-64(12)100-127(199)162-103(69(17)167)128(200)139-68(16)106(178)144-77(44-61(6)7)112(184)145-76(43-60(4)5)107(179)135-49-94(172)140-84-54-204-206-56-86-118(190)138-67(15)105(177)142-75(38-39-97(175)176)110(182)150-83(53-166)117(189)152-88-58-208-205-55-85(141-95(173)50-137-109(84)181)119(191)151-82(52-165)116(188)148-81(48-93(134)171)114(186)143-74(31-25-26-40-132)111(183)157-99(63(10)11)126(198)155-87(120(192)146-78(46-72-34-36-73(169)37-35-72)113(185)147-80(47-92(133)170)108(180)136-51-96(174)156-101(65(13)20-2)130(202)163-41-27-32-90(163)123(195)153-86)57-207-209-59-89(122(194)161-104(70(18)168)129(201)159-100)154-124(196)91-33-28-42-164(91)131(203)102(66(14)21-3)160-115(187)79(45-71-29-23-22-24-30-71)149-125(197)98(62(8)9)158-121(88)193/h22-24,29-30,34-37,60-70,74-91,98-104,165-169H,19-21,25-28,31-33,38-59,132H2,1-18H3,(H2,133,170)(H2,134,171)(H,135,179)(H,136,180)(H,137,181)(H,138,190)(H,139,200)(H,140,172)(H,141,173)(H,142,177)(H,143,186)(H,144,178)(H,145,184)(H,146,192)(H,147,185)(H,148,188)(H,149,197)(H,150,182)(H,151,191)(H,152,189)(H,153,195)(H,154,196)(H,155,198)(H,156,174)(H,157,183)(H,158,193)(H,159,201)(H,160,187)(H,161,194)(H,162,199)(H,175,176)/t64-,65-,66-,67-,68-,69+,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,98-,99-,100-,101-,102-,103-,104-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MXEFWJATUFZLFN-YUOFNFQFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3055.3273756 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C131H203N33O39S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3056.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)C(C)O)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)CC(=O)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CO)NC(=O)CNC2=O)CO)CCC(=O)O)C)CC(C)C)CC(C)C)C)C(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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]4CSSC[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](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC6=CC=CC=C6)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)CC(=O)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CO)NC(=O)CNC2=O)CO)CCC(=O)O)C)CC(C)C)CC(C)C)C)[C@@H](C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1260 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3054.3240208 209 32 32 0 0 0 0 0 1 -1