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-2.6667 -2.8687 8 8 6 6 5 6 5 5 8 8 5 8 8 8 5 5 8 8 5 5 8 5 6 6 5 5 6 6 5 5 5 5 6 5 6 6 6 6 6 8 8 8 8 8 8 55 55 84 86 91 98 102 103 104 104 107 109 109 114 115 119 124 127 130 131 134 135 141 146 150 153 154 156 158 161 165 166 178 183 185 186 187 191 192 201 201 205 206 207 208 112 114 210 213 96 228 110 105 109 112 111 114 124 127 121 256 134 140 274 275 140 277 21 296 304 163 162 26 312 171 172 322 345 349 189 355 39 41 195 205 206 207 208 209 209 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 48 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C58B1630600000000000005801F400001E04100800000D3CE5DE06BFC8F3C99200A80335F77C00828020B1022009D9A1B864988A70FEC0D9B194600866B602D8C807BF9FC28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,55R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-amino-2-oxo-ethyl)-13-benzyl-76-(carboxymethyl)-49-(3-guanidinopropyl)-4,19,52,97-tetrakis[(1R)-1-hydroxyethyl]-82-(hydroxymethyl)-67-(1H-indol-3-ylmethyl)-40-isobutyl-31,58-diisopropyl-2a,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-triacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,55R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-amino-2-oxoethyl)-49-(3-carbamimidamidopropyl)-76-(carboxymethyl)-4,19,52,97-tetrakis[(1R)-1-hydroxyethyl]-82-(hydroxymethyl)-67-(1H-indol-3-ylmethyl)-40-(2-methylpropyl)-2a,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-triacontaoxo-13-(phenylmethyl)-31,58-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(<I>a</I><I>S</I>,1<I>R</I>,4<I>S</I>,13<I>S</I>,16<I>R</I>,19<I>S</I>,22<I>S</I>,28<I>R</I>,31<I>S</I>,34<I>S</I>,40<I>S</I>,46<I>S</I>,49<I>S</I>,52<I>S</I>,55<I>R</I>,58<I>S</I>,61<I>S</I>,67<I>S</I>,70<I>S</I>,76<I>S</I>,79<I>R</I>,82<I>S</I>,85<I>R</I>,91<I>S</I>,97<I>S</I>)-<I>a</I>,46-bis(2-amino-2-oxoethyl)-13-benzyl-49-(3-carbamimidamidopropyl)-76-(carboxymethyl)-4,19,52,97-tetrakis[(1<I>R</I>)-1-hydroxyethyl]-82-(hydroxymethyl)-67-(1<I>H</I>-indol-3-ylmethyl)-40-(2-methylpropyl)-2<I>a</I>,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-triacontaoxo-31,58-di(propan-2-yl)-4<I>a</I>,5<I>a</I>,8<I>a</I>,9<I>a</I>,12<I>a</I>,13<I>a</I>-hexathia-1<I>a</I>,2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.4.4<SUP>16,79</SUP>.4<SUP>28,85</SUP>.0<SUP>34,38</SUP>.0<SUP>61,65</SUP>.0<SUP>70,74</SUP>.0<SUP>91,95</SUP>]tetradecahectan-22-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,55R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-amino-2-oxoethyl)-13-benzyl-49-(3-carbamimidamidopropyl)-76-(carboxymethyl)-4,19,52,97-tetrakis[(1R)-1-hydroxyethyl]-82-(hydroxymethyl)-67-(1H-indol-3-ylmethyl)-40-(2-methylpropyl)-2a,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-triacontaoxo-31,58-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,55R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-azanyl-2-oxidanylidene-ethyl)-49-(3-carbamimidamidopropyl)-82-(hydroxymethyl)-76-(2-hydroxy-2-oxoethyl)-67-(1H-indol-3-ylmethyl)-40-(2-methylpropyl)-4,19,52,97-tetrakis[(1R)-1-oxidanylethyl]-2a,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-triacontakis(oxidanylidene)-13-(phenylmethyl)-31,58-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,55R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-amino-2-keto-ethyl)-13-benzyl-76-(carboxymethyl)-49-(3-guanidinopropyl)-4,19,52,97-tetrakis[(1R)-1-hydroxyethyl]-67-(1H-indol-3-ylmethyl)-40-isobutyl-31,58-diisopropyl-2a,3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-triacontaketo-82-methylol-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C126H184N36O41S6/c1-56(2)37-72-122(200)160-34-19-28-84(160)115(193)154-95(57(3)4)117(195)149-76-50-204-205-51-77-108(186)147-75(49-163)107(185)148-78-52-206-207-53-79(152-121(199)99(61(9)166)156-105(183)68(30-31-93(175)176)138-89(171)46-136-103(76)181)109(187)142-69(38-63-21-12-11-13-22-63)101(179)134-44-88(170)133-45-92(174)153-97(59(7)164)119(197)151-80(110(188)144-71(41-87(128)169)106(184)158-100(62(10)167)125(203)162-36-17-26-82(162)113(191)137-48-91(173)140-77)54-208-209-55-81(112(190)157-98(60(8)165)120(198)141-67(25-16-32-131-126(129)130)104(182)143-70(40-86(127)168)102(180)135-47-90(172)139-72)150-118(196)96(58(5)6)155-116(194)85-29-20-35-161(85)123(201)73(39-64-43-132-66-24-15-14-23-65(64)66)146-114(192)83-27-18-33-159(83)124(202)74(42-94(177)178)145-111(78)189/h11-15,21-24,43,56-62,67-85,95-100,132,163-167H,16-20,25-42,44-55H2,1-10H3,(H2,127,168)(H2,128,169)(H,133,170)(H,134,179)(H,135,180)(H,136,181)(H,137,191)(H,138,171)(H,139,172)(H,140,173)(H,141,198)(H,142,187)(H,143,182)(H,144,188)(H,145,189)(H,146,192)(H,147,186)(H,148,185)(H,149,195)(H,150,196)(H,151,197)(H,152,199)(H,153,174)(H,154,193)(H,155,194)(H,156,183)(H,157,190)(H,158,184)(H,175,176)(H,177,178)(H4,129,130,131)/t59-,60-,61-,62-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,95+,96+,97+,98+,99+,100+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FEQIWRDQTOAOES-MIPHNLIASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -8.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3050.1777513 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C126H184N36O41S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3051.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C7CCCN7C(=O)C(NC5=O)CC(=O)O)CC8=CNC9=CC=CC=C98)C(C)C)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N4)C(C)O)CC(=O)N)C(C)O)CC1=CC=CC=C1)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)CO)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([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)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)CC6=CC=CC=C6)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N3)C(C)C)CC9=CNC1=CC=CC=C19)CC(=O)O)CO)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@@H](C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1330 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3049.1743965 209 29 29 0 0 0 0 0 1 -1