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114 115 115 269 120 16 284 286 287 148 297 140 149 151 153 154 324 168 29 343 179 180 186 187 189 190 183 357 194 195 199 200 201 202 203 205 206 39 198 198 214 215 209 209 211 211 213 216 216 406 227 228 49 230 231 232 233 233 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7950 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 45 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 31 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE007000000000000000000000000001600000003060C1830000000000015400001E04100800000D3CE5D806B20E83C00200880221D218000200002020000888818E08880A763E82D13394700026F611989807BFDFA28E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-oxo-ethyl)-22,52,73-tribenzyl-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-isobutyl-49-[(1S)-1-methylpropyl]-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-oxoethyl)-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-22,52,73-tris(phenylmethyl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-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>R</I>,13<I>S</I>,16<I>S</I>,22<I>S</I>,25<I>R</I>,28<I>S</I>,34<I>S</I>,37<I>S</I>,46<I>S</I>,49<I>S</I>,52<I>S</I>,55<I>S</I>,58<I>R</I>,64<I>S</I>,67<I>S</I>,70<I>R</I>,73<I>S</I>,76<I>S</I>,82<I>S</I>,85<I>R</I>,88<I>S</I>,91<I>S</I>,97<I>S</I>)-13,37-bis(2-amino-2-oxoethyl)-22,52,73-tribenzyl-49-[(2<I>S</I>)-butan-2-yl]-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1<I>R</I>)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-1<I>a</I>,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-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-2<I>a</I>,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.4<SUP>7,70</SUP>.4<SUP>25,85</SUP>.0<SUP>93,97</SUP>]tetradecahectan-64-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-oxoethyl)-22,52,73-tribenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-azanyl-2-oxidanylidene-ethyl)-49-[(2S)-butan-2-yl]-4-(hydroxymethyl)-55-(2-hydroxy-2-oxoethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-34,46,67,82,91-pentakis[(1R)-1-oxidanylethyl]-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontakis(oxidanylidene)-22,52,73-tris(phenylmethyl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-keto-ethyl)-22,52,73-tribenzyl-55-(carboxymethyl)-16,28,88-tris(4-hydroxybenzyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-76-isobutyl-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaketo-4-methylol-49-[(1S)-1-methylpropyl]-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C145H195N35O48S6/c1-10-69(4)115-140(223)166-90(46-77-25-18-13-19-26-77)130(213)165-94(52-114(202)203)132(215)169-96-62-229-231-64-98-135(218)168-95(61-181)134(217)170-97-63-230-233-67-101(173-143(226)119(73(8)185)178-127(210)84(40-41-113(200)201)156-106(193)55-153-125(96)208)137(220)163-89(45-76-23-16-12-17-24-76)129(212)160-85(43-68(2)3)121(204)151-59-111(198)176-117(71(6)183)142(225)172-100(138(221)164-91(49-80-32-38-83(189)39-33-80)133(216)179-120(74(9)186)145(228)180-42-20-27-102(180)139(222)155-58-109(196)159-98)66-234-232-65-99(171-128(211)88(44-75-21-14-11-15-22-75)157-107(194)56-150-122(205)86(47-78-28-34-81(187)35-29-78)161-131(214)93(51-104(147)191)158-108(195)57-154-126(97)209)136(219)162-87(48-79-30-36-82(188)37-31-79)123(206)152-60-112(199)175-116(70(5)182)141(224)167-92(50-103(146)190)124(207)149-53-105(192)148-54-110(197)174-118(72(7)184)144(227)177-115/h11-19,21-26,28-39,68-74,84-102,115-120,181-189H,10,20,27,40-67H2,1-9H3,(H2,146,190)(H2,147,191)(H,148,192)(H,149,207)(H,150,205)(H,151,204)(H,152,206)(H,153,208)(H,154,209)(H,155,222)(H,156,193)(H,157,194)(H,158,195)(H,159,196)(H,160,212)(H,161,214)(H,162,219)(H,163,220)(H,164,221)(H,165,213)(H,166,223)(H,167,224)(H,168,218)(H,169,215)(H,170,217)(H,171,211)(H,172,225)(H,173,226)(H,174,197)(H,175,199)(H,176,198)(H,177,227)(H,178,210)(H,179,216)(H,200,201)(H,202,203)/t69-,70+,71+,72+,73+,74+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,115-,116-,117-,118-,119-,120-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VHTJWGJOMAUUJU-VFSQODMXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3387.2251550 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C145H195N35O48S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3388.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC4=O)CC(=O)N)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)C(=O)NC(C(=O)NC(C(=O)N8CCCC8C(=O)NCC(=O)N3)C(C)O)CC9=CC=C(C=C9)O)C(C)O)CC(C)C)CC1=CC=CC=C1)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)C(C)O)CO)CC(=O)O)CC1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CC(=O)N)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)C(=O)N[C@H](C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)NCC(=O)N3)[C@@H](C)O)CC9=CC=C(C=C9)O)[C@@H](C)O)CC(C)C)CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC2=O)CCC(=O)O)[C@@H](C)O)CO)CC(=O)O)CC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1450 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3386.2218001 234 31 31 0 0 0 0 0 1 -1