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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)-10-(4-aminobutyl)-72-(2-amino-2-oxo-ethyl)-19-(3-amino-3-oxo-propyl)-39-(carboxymethyl)-21,27,30,66-tetrakis(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)-10-(4-aminobutyl)-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-(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>)-10-(4-aminobutyl)-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-(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)-10-(4-aminobutyl)-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-(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)-10-(4-azanylbutyl)-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-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)-10-(4-aminobutyl)-72-(2-amino-2-keto-ethyl)-19-(3-amino-3-keto-propyl)-39-(carboxymethyl)-21,27,30,66-tetrakis(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/C126H202N44O39S6/c1-10-60(7)96-119(206)158-71(40-58(3)4)108(195)151-66(31-32-86(128)174)98(185)65(20-14-34-138-123(130)131)100(187)161-79-53-211-212-54-80-114(201)152-67(22-15-35-139-124(132)133)101(188)142-46-90(178)149-73(42-87(129)175)102(189)143-47-89(177)148-72(41-63-27-29-64(173)30-28-63)109(196)162-78-52-210-214-56-82(164-111(198)75(44-94(183)184)157-112(199)77(51-172)159-110(197)74(43-93(181)182)156-106(193)70(24-17-37-141-126(136)137)153-105(192)69(154-113(79)200)23-16-36-140-125(134)135)121(208)169-38-18-25-84(169)116(203)146-45-88(176)147-62(9)99(186)160-81(115(202)168-97(61(8)11-2)120(207)163-80)55-213-215-57-83(122(209)170-39-19-26-85(170)117(204)155-68(107(194)167-96)21-12-13-33-127)165-118(205)95(59(5)6)166-92(180)49-144-103(190)76(50-171)150-91(179)48-145-104(78)191/h27-30,58-62,65-85,95-97,171-173H,10-26,31-57,127H2,1-9H3,(H2,128,174)(H2,129,175)(H,142,188)(H,143,189)(H,144,190)(H,145,191)(H,146,203)(H,147,176)(H,148,177)(H,149,178)(H,150,179)(H,151,195)(H,152,201)(H,153,192)(H,154,200)(H,155,204)(H,156,193)(H,157,199)(H,158,206)(H,159,197)(H,160,186)(H,161,187)(H,162,196)(H,163,207)(H,164,198)(H,165,205)(H,166,180)(H,167,194)(H,168,202)(H,181,182)(H,183,184)(H4,130,131,138)(H4,132,133,139)(H4,134,135,140)(H4,136,137,141)/t60-,61-,62-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,95-,96-,97-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IZSYEWANAPDMBE-QLFKLSCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -14.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3148.3533647 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C126H202N44O39S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3149.6 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)CCCCN)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)CCCCN)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 1490 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3147.3500098 215 27 27 0 0 0 0 0 1 -1