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131 132 135 135 137 139 141 145 147 151 151 152 153 155 159 160 161 161 164 168 173 178 179 180 183 183 184 186 188 189 190 190 192 194 195 197 202 203 204 206 211 214 215 219 220 226 227 168 170 93 233 99 242 9 109 110 108 106 118 119 125 114 126 126 281 294 295 159 160 300 140 307 158 20 161 170 316 166 23 178 179 168 184 174 189 187 185 185 352 203 204 197 201 35 199 214 215 370 371 374 199 221 219 220 38 230 226 227 223 223 231 231 0 Compound Canonicalized 5 2021.05.07 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 53 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46 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 00000371F07FFE007000000000000000000000000001600000003060C183000000005801F400001E04100800000D3CE5DE06BECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000040000000000000000 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,94S)-13,37-bis(2-amino-2-oxo-ethyl)-52,73-dibenzyl-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-22,76-diisobutyl-94-methyl-49-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-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,94S)-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)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-94-methyl-22,76-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-52,73-bis(phenylmethyl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-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>,94<I>S</I>)-13,37-bis(2-amino-2-oxoethyl)-52,73-dibenzyl-49-[(2<I>S</I>)-butan-2-yl]-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1<I>R</I>)-1-hydroxyethyl]-4-(hydroxymethyl)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1<I>H</I>-indol-3-ylmethyl)-94-methyl-22,76-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-1<I>a</I>,2<I>a</I>,5<I>a</I>,6<I>a</I>,9<I>a</I>,10<I>a</I>-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.4<SUP>7,70</SUP>.4<SUP>25,85</SUP>]hendecahectan-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,94S)-13,37-bis(2-amino-2-oxoethyl)-52,73-dibenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-94-methyl-22,76-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-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,94S)-13,37-bis(2-azanyl-2-oxidanylidene-ethyl)-49-[(2S)-butan-2-yl]-4-(hydroxymethyl)-55-(2-hydroxy-2-oxoethyl)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-94-methyl-22,76-bis(2-methylpropyl)-34,46,67,82,91-pentakis[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontakis(oxidanylidene)-52,73-bis(phenylmethyl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-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,94S)-13,37-bis(2-amino-2-keto-ethyl)-52,73-dibenzyl-55-(carboxymethyl)-28,88-bis(4-hydroxybenzyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-22,76-diisobutyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaketo-94-methyl-4-methylol-49-[(1S)-1-methylpropyl]-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendecahectan-64-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C142H196N36O47S6/c1-13-66(6)112-137(220)165-87(41-74-24-18-15-19-25-74)128(211)164-92(47-111(199)200)130(213)168-94-58-226-228-60-96-133(216)167-93(57-179)132(215)169-95-59-227-230-63-99(172-141(224)117(72(12)184)177-125(208)82(36-37-110(197)198)155-103(190)52-152-123(94)206)135(218)161-86(40-73-22-16-14-17-23-73)127(210)159-83(38-64(2)3)119(202)150-55-108(195)175-114(69(9)181)140(223)171-98(136(219)162-88(43-76-30-34-79(186)35-31-76)131(214)178-116(71(11)183)138(221)154-67(7)118(201)147-51-106(193)158-96)62-231-229-61-97(170-126(209)84(39-65(4)5)156-104(191)53-149-121(204)89(44-77-48-145-81-27-21-20-26-80(77)81)163-129(212)91(46-101(144)188)157-105(192)54-153-124(95)207)134(217)160-85(42-75-28-32-78(185)33-29-75)120(203)151-56-109(196)174-113(68(8)180)139(222)166-90(45-100(143)187)122(205)148-49-102(189)146-50-107(194)173-115(70(10)182)142(225)176-112/h14-35,48,64-72,82-99,112-117,145,179-186H,13,36-47,49-63H2,1-12H3,(H2,143,187)(H2,144,188)(H,146,189)(H,147,201)(H,148,205)(H,149,204)(H,150,202)(H,151,203)(H,152,206)(H,153,207)(H,154,221)(H,155,190)(H,156,191)(H,157,192)(H,158,193)(H,159,210)(H,160,217)(H,161,218)(H,162,219)(H,163,212)(H,164,211)(H,165,220)(H,166,222)(H,167,216)(H,168,213)(H,169,215)(H,170,209)(H,171,223)(H,172,224)(H,173,194)(H,174,196)(H,175,195)(H,176,225)(H,177,208)(H,178,214)(H,197,198)(H,199,200)/t66-,67-,68+,69+,70+,71+,72+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,112-,113-,114-,115-,116-,117-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IPKDLCAJYLENNX-SQIGPISNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3350.2411394 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C142H196N36O47S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3351.7 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=CNC7=CC=CC=C76)CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C)C(C)O)CC8=CC=C(C=C8)O)C(C)O)CC(C)C)CC9=CC=CC=C9)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=CNC7=CC=CC=C76)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)C)[C@@H](C)O)CC8=CC=C(C=C8)O)[C@@H](C)O)CC(C)C)CC9=CC=CC=C9)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 3349.2377846 231 31 31 0 0 0 0 0 1 -1