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3-[(1R,4S,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76-(2-amino-2-oxo-ethyl)-91-(carboxymethyl)-22,28-bis[(1R)-1-hydroxyethyl]-4,52,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-16-isobutyl-13,25,46,85-tetraisopropyl-19,58-dimethyl-40,70-bis[(1S)-1-methylpropyl]-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid > 3-[(1R,4S,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-40,70-bis[(2S)-butan-2-yl]-91-(carboxymethyl)-22,28-bis[(1R)-1-hydroxyethyl]-4,52,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-19,58-dimethyl-16-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-13,25,46,85-tetra(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid > 3-[(1R,4S,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-40,70-bis[(2S)-butan-2-yl]-91-(carboxymethyl)-22,28-bis[(1R)-1-hydroxyethyl]-4,52,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-19,58-dimethyl-16-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-13,25,46,85-tetra(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid > 3-[(1R,4S,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-40,70-bis[(2S)-butan-2-yl]-91-(carboxymethyl)-22,28-bis[(1R)-1-hydroxyethyl]-4,52,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-19,58-dimethyl-16-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-13,25,46,85-tetra(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid > 3-[(1R,4S,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-azanylbutyl)-76-(2-azanyl-2-oxidanylidene-ethyl)-40,70-bis[(2S)-butan-2-yl]-4,52,94-tris(hydroxymethyl)-91-(2-hydroxy-2-oxoethyl)-79-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-19,58-dimethyl-16-(2-methylpropyl)-22,28-bis[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontakis(oxidanylidene)-13,25,46,85-tetra(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid > 3-[(1R,4S,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76-(2-amino-2-keto-ethyl)-91-(carboxymethyl)-79-(4-hydroxybenzyl)-22,28-bis[(1R)-1-hydroxyethyl]-43-(1H-indol-3-ylmethyl)-16-isobutyl-13,25,46,85-tetraisopropyl-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaketo-19,58-dimethyl-4,52,94-trimethylol-40,70-bis[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propionic acid > InChI=1S/C132H201N33O41S6/c1-19-63(13)101-131(205)164-39-25-30-90(164)123(197)153-85-53-208-207-52-84-118(192)149-83(51-168)116(190)151-86-54-209-211-56-88(152-115(189)82(50-167)148-108(182)75(36-37-95(175)176)141-105(179)65(15)138-117(85)191)121(195)159-98(60(7)8)126(200)147-78(43-70-46-135-73-28-22-21-27-72(70)73)113(187)161-102(64(14)20-2)132(206)165-40-26-31-91(165)124(198)154-89(122(196)162-104(68(18)170)130(204)160-100(62(11)12)128(202)163-103(67(17)169)129(203)139-66(16)106(180)143-76(41-58(3)4)112(186)157-97(59(5)6)125(199)137-47-93(173)140-84)57-212-210-55-87(119(193)144-77(42-69-32-34-71(171)35-33-69)110(184)145-79(44-92(134)172)107(181)136-48-94(174)156-101)155-127(201)99(61(9)10)158-109(183)74(29-23-24-38-133)142-111(185)80(45-96(177)178)146-114(188)81(49-166)150-120(86)194/h21-22,27-28,32-35,46,58-68,74-91,97-104,135,166-171H,19-20,23-26,29-31,36-45,47-57,133H2,1-18H3,(H2,134,172)(H,136,181)(H,137,199)(H,138,191)(H,139,203)(H,140,173)(H,141,179)(H,142,185)(H,143,180)(H,144,193)(H,145,184)(H,146,188)(H,147,200)(H,148,182)(H,149,192)(H,150,194)(H,151,190)(H,152,189)(H,153,197)(H,154,198)(H,155,201)(H,156,174)(H,157,186)(H,158,183)(H,159,195)(H,160,204)(H,161,187)(H,162,196)(H,163,202)(H,175,176)(H,177,178)/t63-,64-,65-,66-,67+,68+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1 > VOEHYNCOJOURDE-BTBSYRIQSA-N > -4.9 > 3097.3015548 > C132H201N33O41S6 > 3098.6 > CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CC(=O)O)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4)C(C)C)CC(C)C)C)C(C)O)C(C)C)C(C)O)C(C)CC)CC8=CNC9=CC=CC=C98)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C)CCC(=O)O)CO)CO > CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]3CSSC[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](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)N)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CC(=O)O)CCCCN)C(C)C)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)N[C@H](C(=O)NCC(=O)N4)C(C)C)CC(C)C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)CC8=CNC9=CC=CC=C98)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)C)CCC(=O)O)CO)CO > 1290 > 3096.2982000 > 0 > 212 > 32 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 100 240 5 104 106 5 105 250 5 112 118 8 112 120 8 116 119 5 117 265 5 118 121 8 118 125 8 121 128 8 123 133 5 125 135 8 128 139 8 131 138 6 134 142 5 135 139 8 140 296 6 141 298 6 145 153 5 149 158 5 151 316 6 155 166 5 157 323 5 122 16 6 161 164 6 167 177 8 167 178 8 171 185 6 176 184 6 177 186 8 178 187 8 180 355 5 181 193 6 186 192 8 187 192 8 190 195 6 191 197 6 202 208 6 203 211 6 165 28 6 57 120 8 57 121 8 81 213 6 85 220 6 86 221 6 91 98 5 93 229 6 95 102 5 $$$$