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E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D2CE5D806B3CE83C00200A802A5D27800820000A422000988818E6CC88A763E82DDB394718066F61398D9C7BDDFA28E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28-(2-amino-2-oxo-ethyl)-91-[2-(2-aminophenyl)-2-oxo-ethyl]-31-(3-guanidinopropyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-40,94-diisopropyl-67-methyl-22,64,76,88-tetrakis[(1S)-1-methylpropyl]-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28-(2-amino-2-oxoethyl)-91-[2-(2-aminophenyl)-2-oxoethyl]-22,64,76,88-tetrakis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-67-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1<I>R</I>,4<I>S</I>,7<I>S</I>,13<I>R</I>,16<I>S</I>,22<I>S</I>,28<I>S</I>,31<I>S</I>,34<I>S</I>,37<I>R</I>,40<I>S</I>,43<I>S</I>,46<I>S</I>,49<I>S</I>,52<I>R</I>,55<I>S</I>,58<I>R</I>,64<I>S</I>,67<I>S</I>,70<I>S</I>,73<I>S</I>,76<I>S</I>,79<I>R</I>,82<I>S</I>,88<I>S</I>,91<I>S</I>,94<I>S</I>)-43,49-bis(4-aminobutyl)-28-(2-amino-2-oxoethyl)-91-[2-(2-aminophenyl)-2-oxoethyl]-22,64,76,88-tetrakis[(2<I>S</I>)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-67-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2<I>a</I>,3<I>a</I>,6<I>a</I>,7<I>a</I>,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.4<SUP>13,58</SUP>.4<SUP>37,79</SUP>.0<SUP>16,20</SUP>.0<SUP>82,86</SUP>]octahectan-7-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28-(2-amino-2-oxoethyl)-91-[2-(2-aminophenyl)-2-oxoethyl]-22,64,76,88-tetrakis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-67-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-91-[2-(2-aminophenyl)-2-oxidanylidene-ethyl]-43,49-bis(4-azanylbutyl)-28-(2-azanyl-2-oxidanylidene-ethyl)-22,64,76,88-tetrakis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-67-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis(oxidanylidene)-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28-(2-amino-2-keto-ethyl)-91-[2-(2-aminophenyl)-2-keto-ethyl]-31-(3-guanidinopropyl)-34-(4-hydroxybenzyl)-40,94-diisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-67-methyl-4,46,55,70,73-pentamethylol-22,64,76,88-tetrakis[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C132H207N37O40S6/c1-14-64(9)101-126(204)142-49-96(179)145-86-57-211-210-56-85-107(185)141-48-95(178)144-76(38-39-98(181)182)110(188)153-82(53-172)117(195)158-89-60-214-212-58-87(157-118(196)83(54-173)155-119(86)197)120(198)148-73(29-20-22-40-133)109(187)152-81(52-171)115(193)147-74(30-21-23-41-134)111(189)163-100(63(7)8)128(206)161-88(121(199)149-77(45-69-34-36-70(175)37-35-69)112(190)146-75(31-24-42-139-132(137)138)108(186)150-79(47-94(136)177)106(184)140-50-97(180)162-103(66(11)16-3)130(208)168-43-25-32-91(168)124(202)159-85)59-213-215-61-90(123(201)166-102(65(10)15-2)129(207)156-84(55-174)116(194)154-80(51-170)114(192)143-68(13)105(183)165-101)160-125(203)92-33-26-44-169(92)131(209)104(67(12)17-4)167-113(191)78(46-93(176)71-27-18-19-28-72(71)135)151-127(205)99(62(5)6)164-122(89)200/h18-19,27-28,34-37,62-68,73-92,99-104,170-175H,14-17,20-26,29-33,38-61,133-135H2,1-13H3,(H2,136,177)(H,140,184)(H,141,185)(H,142,204)(H,143,192)(H,144,178)(H,145,179)(H,146,190)(H,147,193)(H,148,198)(H,149,199)(H,150,186)(H,151,205)(H,152,187)(H,153,188)(H,154,194)(H,155,197)(H,156,207)(H,157,196)(H,158,195)(H,159,202)(H,160,203)(H,161,206)(H,162,180)(H,163,189)(H,164,200)(H,165,183)(H,166,201)(H,167,191)(H,181,182)(H4,137,138,139)/t64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LXXJDERKESNVHX-OYUHEIPXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3143.3658864 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C132H207N37O40S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3144.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=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)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)CO)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC(=O)C6=CC=CC=C6N)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CO)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC(=O)C6=CC=CC=C6N)[C@@H](C)CC)C(=O)N[C@H](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)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1370 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3142.3625316 215 31 31 0 0 0 0 0 1 -1