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4.1174 4.8892 5.3053 -2.5466 4.7154 5.4057 -3.5185 -3.8443 0.0998 4.4506 1.7625 -2.6944 -1.3712 -5.1276 -5.4533 5.9408 6.6871 6.2268 4.9152 2.2271 -4.685 4.2031 6.6331 -7.4431 -6.662 3.5131 5.0131 7.4431 -6.8426 4.5158 7.4431 8 8 5 6 5 5 5 8 8 5 5 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 28 28 30 34 43 45 51 55 55 56 60 62 62 64 64 68 69 69 70 74 77 78 79 80 81 82 85 85 87 88 91 92 94 95 96 97 66 68 31 21 50 52 24 62 66 63 71 68 74 77 78 79 80 81 27 82 87 88 83 91 92 83 94 95 90 90 93 93 96 97 98 98 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE000000000000000000000000000001600000003060C180000000005801F400001E00100800000D2CE19E063ECEF3C99200A80335F75C0082802031222008D9A1BE6C980A76F6C291B394700866F611D8D8079CCBE08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxo-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[2-[(2<I>S</I>,5<I>S</I>,8<I>S</I>,11<I>S</I>,14<I>S</I>,26<I>S</I>)-21-acetyl-26-[[(2<I>S</I>)-2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1<I>H</I>-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[2-[(2S,5S,8S,11S,14S,26S)-8-(3-azanyl-3-oxidanylidene-propyl)-21-ethanoyl-26-[[(2S)-2-[ethanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexakis(oxidanylidene)-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]ethanoylamino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-keto-propyl)-11-(4-hydroxybenzyl)-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaketo-5-methylol-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C69H90N12O17/c1-40(2)32-56-68(96)81(38-61(89)72-57(69(97)98)34-44-17-23-48(86)24-18-44)31-11-10-30-80(42(4)84)29-9-8-14-52(74-67(95)59(79(5)41(3)83)35-45-19-25-49(87)26-20-45)62(90)76-55(36-46-37-71-51-13-7-6-12-50(46)51)65(93)78-58(39-82)66(94)73-53(27-28-60(70)88)63(91)75-54(64(92)77-56)33-43-15-21-47(85)22-16-43/h6-7,12-13,15-26,37,40,52-59,71,82,85-87H,8-11,14,27-36,38-39H2,1-5H3,(H2,70,88)(H,72,89)(H,73,94)(H,74,95)(H,75,91)(H,76,90)(H,77,92)(H,78,93)(H,97,98)/t52-,53-,54-,55-,56-,57-,58-,59-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PVMKXGCOHCZAHV-NRFIXVSPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1358.65468945 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C69H90N12O17 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1359.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1C(=O)N(CCCCN(CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)N(C)C(=O)C)C(=O)C)CC(=O)NC(CC6=CC=C(C=C6)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@H]1C(=O)N(CCCCN(CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)O)N(C)C(=O)C)C(=O)C)CC(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 442 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1358.65468945 98 8 8 0 0 0 0 0 1 -1