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3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxo-ethyl)-64-benzyl-49-(2-carboxyethyl)-28-(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-40,94-diisopropyl-22,67,88-tris[(1S)-1-methylpropyl]-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid > 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxoethyl)-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-64-(phenylmethyl)-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid > 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxoethyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid > 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxoethyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid > 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-azanylbutyl)-46,61-bis(2-azanyl-2-oxidanylidene-ethyl)-22,67,88-tris[(2S)-butan-2-yl]-4,70-bis(hydroxymethyl)-28-(2-hydroxy-2-oxoethyl)-49-(3-hydroxy-3-oxopropyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-73-[(1R)-1-oxidanylethyl]-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis(oxidanylidene)-64-(phenylmethyl)-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid > 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-keto-ethyl)-64-benzyl-49-(2-carboxyethyl)-28-(carboxymethyl)-34,76-bis(4-hydroxybenzyl)-73-[(1R)-1-hydroxyethyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-40,94-diisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-4,70-dimethylol-22,67,88-tris[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propionic acid > InChI=1S/C152H220N38O43S6/c1-12-76(8)120-149(230)173-95(54-80-28-16-15-17-29-80)131(212)171-100(60-113(157)197)134(215)178-106-69-235-234-67-104-124(205)160-64-114(198)162-92(45-47-115(199)200)126(207)175-102(65-191)138(219)179-109-72-239-236-68-105(177-125(206)89(165-140(106)221)32-20-23-49-153)141(222)166-93(46-48-116(201)202)127(208)170-99(59-112(156)196)133(214)163-90(33-21-24-50-154)128(209)183-119(75(6)7)148(229)182-108(143(224)167-94(55-81-37-41-85(194)42-38-81)130(211)169-98(58-84-63-158-73-161-84)132(213)172-101(61-117(203)204)135(216)164-91(34-22-25-51-155)129(210)186-121(77(9)13-2)151(232)189-52-26-35-110(189)145(226)180-104)71-238-237-70-107(142(223)168-96(56-82-39-43-86(195)44-40-82)136(217)188-123(79(11)193)150(231)176-103(66-192)139(220)185-120)181-146(227)111-36-27-53-190(111)152(233)122(78(10)14-3)187-137(218)97(174-147(228)118(74(4)5)184-144(109)225)57-83-62-159-88-31-19-18-30-87(83)88/h15-19,28-31,37-44,62-63,73-79,89-111,118-123,159,191-195H,12-14,20-27,32-36,45-61,64-72,153-155H2,1-11H3,(H2,156,196)(H2,157,197)(H,158,161)(H,160,205)(H,162,198)(H,163,214)(H,164,216)(H,165,221)(H,166,222)(H,167,224)(H,168,223)(H,169,211)(H,170,208)(H,171,212)(H,172,213)(H,173,230)(H,174,228)(H,175,207)(H,176,231)(H,177,206)(H,178,215)(H,179,219)(H,180,226)(H,181,227)(H,182,229)(H,183,209)(H,184,225)(H,185,220)(H,186,210)(H,187,218)(H,188,217)(H,199,200)(H,201,202)(H,203,204)/t76-,77-,78-,79+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,118-,119-,120-,121-,122-,123-/m0/s1 > MSVJOJFCJSDVQL-BDXIEVRTSA-N > -10.3 > 3458.4554297 > C152H220N38O43S6 > 3460.0 > CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC7=CNC8=CC=CC=C87)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N9CCCC9C(=O)N3)C(C)CC)CCCCN)CC(=O)O)CC1=CN=CN1)CC1=CC=C(C=C1)O)C(C)C)CCCCN)CC(=O)N)CCC(=O)O)NC(=O)C(NC2=O)CCCCN)CO)CCC(=O)O)CC(=O)N)CC1=CC=CC=C1 > 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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[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](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC7=CNC8=CC=CC=C87)[C@@H](C)CC)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](C(=O)N9CCC[C@H]9C(=O)N3)[C@@H](C)CC)CCCCN)CC(=O)O)CC1=CN=CN1)CC1=CC=C(C=C1)O)C(C)C)CCCCN)CC(=O)N)CCC(=O)O)NC(=O)[C@@H](NC2=O)CCCCN)CO)CCC(=O)O)CC(=O)N)CC1=CC=CC=C1 > 1430 > 3457.4520748 > 0 > 239 > 33 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 100 106 6 101 107 6 108 118 6 111 119 5 113 117 6 114 116 6 123 128 8 123 131 8 126 130 6 127 135 5 128 133 8 128 138 8 132 141 6 133 142 8 138 145 8 142 148 8 143 157 8 143 158 8 145 148 8 153 146 5 149 163 6 150 161 5 156 151 5 154 162 6 157 167 8 158 168 8 160 166 5 165 179 6 167 175 8 168 175 8 171 185 5 177 182 6 178 189 8 181 191 5 183 187 6 186 200 5 188 207 8 188 208 8 193 209 6 197 199 5 198 214 6 203 212 6 205 215 5 207 219 8 208 220 8 219 222 8 159 22 5 220 222 8 221 228 6 225 230 6 227 233 8 227 234 8 233 236 8 234 237 8 236 239 8 237 239 8 60 131 8 60 133 8 75 178 8 75 204 8 79 189 8 79 204 8 88 90 5 89 93 6 96 98 6 97 99 6 $$$$