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10.2032 9.2545 5.2492 8.2282 8 8 6 6 6 5 6 5 5 5 5 8 8 5 5 8 8 8 6 5 8 8 6 5 8 6 6 5 5 6 5 5 6 6 8 8 6 6 8 8 5 6 8 8 6 6 6 6 57 57 81 85 86 91 93 95 100 104 105 112 112 116 117 118 118 121 122 123 125 128 131 134 135 140 141 145 149 151 155 157 161 165 167 167 171 176 177 178 180 181 186 187 190 191 202 203 120 121 213 220 221 98 229 102 240 106 250 118 120 119 265 121 125 128 16 133 135 139 138 142 139 296 298 153 158 316 166 323 164 28 177 178 185 184 186 187 355 193 192 192 195 197 208 211 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7150 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 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C5800030600000000000005801F400001E04100800000D3CE5DE06BECEF3C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 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>,19<I>S</I>,22<I>S</I>,25<I>S</I>,28<I>S</I>,31<I>R</I>,34<I>S</I>,40<I>S</I>,43<I>S</I>,46<I>S</I>,49<I>R</I>,52<I>S</I>,55<I>S</I>,58<I>S</I>,61<I>R</I>,64<I>S</I>,70<I>S</I>,76<I>S</I>,79<I>S</I>,82<I>R</I>,85<I>S</I>,88<I>S</I>,91<I>S</I>,94<I>S</I>)-88-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-40,70-bis[(2<I>S</I>)-butan-2-yl]-91-(carboxymethyl)-22,28-bis[(1<I>R</I>)-1-hydroxyethyl]-4,52,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-43-(1<I>H</I>-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)-2<I>a</I>,3<I>a</I>,6<I>a</I>,7<I>a</I>,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[47.47.4.4<SUP>7,61</SUP>.4<SUP>31,82</SUP>.0<SUP>34,38</SUP>.0<SUP>64,68</SUP>]octahectan-55-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 Standard 1 1.0.6 InChI iupac.org 2021.05.07 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VOEHYNCOJOURDE-BTBSYRIQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3097.3015548 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C132H201N33O41S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3098.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1290 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3096.2982000 212 32 32 0 0 0 0 0 1 -1