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00000371F07FFE00700000000000000000000000000162C00000300000000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S)-72-(2-amino-2-oxo-ethyl)-19-(3-amino-3-oxo-propyl)-39-(carboxymethyl)-10,21,27,30,66-pentakis(3-guanidinopropyl)-36,87-bis(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-16-isobutyl-93-isopropyl-54-methyl-13,60-bis[(1S)-1-methylpropyl]-2,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-triacontaoxo-1a,2a,5a,6a,97,98-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazahexacyclo[55.38.4.424,63.442,81.03,7.044,48]heptahectan-33-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S)-72-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-10,21,27,30,66-pentakis(3-carbamimidamidopropyl)-39-(carboxymethyl)-36,87-bis(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-triacontaoxo-93-propan-2-yl-1a,2a,5a,6a,97,98-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazahexacyclo[55.38.4.424,63.442,81.03,7.044,48]heptahectan-33-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>R</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>)-72-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,60-bis[(2<I>S</I>)-butan-2-yl]-10,21,27,30,66-pentakis(3-carbamimidamidopropyl)-39-(carboxymethyl)-36,87-bis(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-triacontaoxo-93-propan-2-yl-1<I>a</I>,2<I>a</I>,5<I>a</I>,6<I>a</I>,97,98-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazahexacyclo[55.38.4.4<SUP>24,63</SUP>.4<SUP>42,81</SUP>.0<SUP>3,7</SUP>.0<SUP>44,48</SUP>]heptahectan-33-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S)-72-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-10,21,27,30,66-pentakis(3-carbamimidamidopropyl)-39-(carboxymethyl)-36,87-bis(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-triacontaoxo-93-propan-2-yl-1a,2a,5a,6a,97,98-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazahexacyclo[55.38.4.424,63.442,81.03,7.044,48]heptahectan-33-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S)-72-(2-azanyl-2-oxidanylidene-ethyl)-19-(3-azanyl-3-oxidanylidene-propyl)-13,60-bis[(2S)-butan-2-yl]-10,21,27,30,66-pentakis(3-carbamimidamidopropyl)-36,87-bis(hydroxymethyl)-39-(2-hydroxy-2-oxoethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-triacontakis(oxidanylidene)-93-propan-2-yl-1a,2a,5a,6a,97,98-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazahexacyclo[55.38.4.424,63.442,81.03,7.044,48]heptahectan-33-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S)-72-(2-amino-2-keto-ethyl)-19-(3-amino-3-keto-propyl)-39-(carboxymethyl)-10,21,27,30,66-pentakis(3-guanidinopropyl)-78-(4-hydroxybenzyl)-16-isobutyl-93-isopropyl-2,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-triacontaketo-54-methyl-36,87-dimethylol-13,60-bis[(1S)-1-methylpropyl]-1a,2a,5a,6a,97,98-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazahexacyclo[55.38.4.424,63.442,81.03,7.044,48]heptahectan-33-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C126H202N46O39S6/c1-10-59(7)95-118(208)160-70(39-57(3)4)107(197)153-65(30-31-85(127)176)97(187)64(19-12-32-139-122(129)130)99(189)163-78-52-213-214-53-79-113(203)154-66(20-13-33-140-123(131)132)100(190)144-45-89(180)151-72(41-86(128)177)101(191)145-46-88(179)150-71(40-62-26-28-63(175)29-27-62)108(198)164-77-51-212-216-55-81(166-110(200)74(43-93(185)186)159-111(201)76(50-174)161-109(199)73(42-92(183)184)158-105(195)68(22-15-35-142-125(135)136)155-104(194)67(156-112(78)202)21-14-34-141-124(133)134)120(210)171-37-17-24-83(171)115(205)148-44-87(178)149-61(9)98(188)162-80(114(204)170-96(60(8)11-2)119(209)165-79)54-215-217-56-82(121(211)172-38-18-25-84(172)116(206)157-69(106(196)169-95)23-16-36-143-126(137)138)167-117(207)94(58(5)6)168-91(182)48-146-102(192)75(49-173)152-90(181)47-147-103(77)193/h26-29,57-61,64-84,94-96,173-175H,10-25,30-56H2,1-9H3,(H2,127,176)(H2,128,177)(H,144,190)(H,145,191)(H,146,192)(H,147,193)(H,148,205)(H,149,178)(H,150,179)(H,151,180)(H,152,181)(H,153,197)(H,154,203)(H,155,194)(H,156,202)(H,157,206)(H,158,195)(H,159,201)(H,160,208)(H,161,199)(H,162,188)(H,163,189)(H,164,198)(H,165,209)(H,166,200)(H,167,207)(H,168,182)(H,169,196)(H,170,204)(H,183,184)(H,185,186)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t59-,60-,61-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,94-,95-,96-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CACUPNZGKQYTLB-WFWJROJUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -12.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3176.3595127 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C126H202N46O39S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3177.6 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(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)CCCNC(=N)N)C(C)C)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](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)CCCNC(=N)N)C(C)C)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 1530 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3175.3561578 217 27 27 0 0 0 0 0 1 -1