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220 220 226 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7860 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C00000300000000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020000988818E08888A763E8AD9339470002EF733989807BFCBE0AE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,1aS,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)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-16-isobutyl-1a-isopropyl-54-methyl-13,60-bis[(1S)-1-methylpropyl]-2,2a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,96,99-tritriacontaoxo-5a,6a,9a,10a,13a,14a-hexathia-a,3,3a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,97-dotriacontazahexacyclo[55.46.4.424,63.442,81.03,7.044,48]pentadecahectan-33-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,1aS,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)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-2,2a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,96,99-tritriacontaoxo-1a-propan-2-yl-5a,6a,9a,10a,13a,14a-hexathia-a,3,3a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,97-dotriacontazahexacyclo[55.46.4.424,63.442,81.03,7.044,48]pentadecahectan-33-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>R</I>,1<I>a</I><I>S</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)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-2,2<I>a</I>,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,96,99-tritriacontaoxo-1<I>a</I>-propan-2-yl-5<I>a</I>,6<I>a</I>,9<I>a</I>,10<I>a</I>,13<I>a</I>,14<I>a</I>-hexathia-<I>a</I>,3,3<I>a</I>,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,97-dotriacontazahexacyclo[55.46.4.4<SUP>24,63</SUP>.4<SUP>42,81</SUP>.0<SUP>3,7</SUP>.0<SUP>44,48</SUP>]pentadecahectan-33-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,1aS,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)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-2,2a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,96,99-tritriacontaoxo-1a-propan-2-yl-5a,6a,9a,10a,13a,14a-hexathia-a,3,3a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,97-dotriacontazahexacyclo[55.46.4.424,63.442,81.03,7.044,48]pentadecahectan-33-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,1aS,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)-36,87,93-tris(hydroxymethyl)-39-(2-hydroxy-2-oxoethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-2,2a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,96,99-tritriacontakis(oxidanylidene)-1a-propan-2-yl-5a,6a,9a,10a,13a,14a-hexathia-a,3,3a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,97-dotriacontazahexacyclo[55.46.4.424,63.442,81.03,7.044,48]pentadecahectan-33-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,1aS,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-1a-isopropyl-2,2a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,96,99-tritriacontaketo-54-methyl-36,87,93-trimethylol-13,60-bis[(1S)-1-methylpropyl]-5a,6a,9a,10a,13a,14a-hexathia-a,3,3a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,97-dotriacontazahexacyclo[55.46.4.424,63.442,81.03,7.044,48]pentadecahectan-33-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C132H211N47O43S6/c1-10-62(7)100-124(218)166-73(40-60(3)4)112(206)159-68(31-32-89(134)184)102(196)67(20-14-34-144-128(136)137)104(198)169-82-55-224-225-56-83-119(213)160-69(22-15-35-145-129(138)139)105(199)148-46-93(188)156-75(42-90(135)185)106(200)149-47-92(187)155-74(41-65-27-29-66(183)30-28-65)113(207)170-81-54-223-227-58-85(172-115(209)77(44-98(194)195)165-116(210)80(53-182)167-114(208)76(43-97(192)193)164-110(204)72(24-17-37-147-131(142)143)161-109(203)71(162-118(82)212)23-16-36-146-130(140)141)126(220)178-38-18-25-87(178)121(215)152-45-91(186)154-64(9)103(197)168-84(120(214)176-101(63(8)11-2)125(219)171-83)57-226-228-59-86(127(221)179-39-19-26-88(179)122(216)163-70(111(205)175-100)21-12-13-33-133)173-123(217)99(61(5)6)174-96(191)50-153-132(222)177-117(211)79(52-181)158-95(190)48-150-107(201)78(51-180)157-94(189)49-151-108(81)202/h27-30,60-64,67-88,99-101,180-183H,10-26,31-59,133H2,1-9H3,(H2,134,184)(H2,135,185)(H,148,199)(H,149,200)(H,150,201)(H,151,202)(H,152,215)(H,154,186)(H,155,187)(H,156,188)(H,157,189)(H,158,190)(H,159,206)(H,160,213)(H,161,203)(H,162,212)(H,163,216)(H,164,204)(H,165,210)(H,166,218)(H,167,208)(H,168,197)(H,169,198)(H,170,207)(H,171,219)(H,172,209)(H,173,217)(H,174,191)(H,175,205)(H,176,214)(H,192,193)(H,194,195)(H4,136,137,144)(H4,138,139,145)(H4,140,141,146)(H4,142,143,147)(H2,153,177,211,222)/t62-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,99-,100-,101-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HVTWPEHROVONCI-CLCOVSNFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -16.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3335.4126704 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C132H211N47O43S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3336.8 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(=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)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)NC(=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)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 1600 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3334.4093156 228 28 28 0 0 0 0 0 1 -1