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-4.0875 -5.5651 -5.4726 0.2622 9.0652 9.7046 -5.5602 -6.292 -1.2198 -1.4036 -6.7194 -7.6438 -0.6017 11.265 10.6257 -6.9544 -6.7194 0.5183 0.9876 -3.0983 -7.8634 -8.627 -7.8721 1.1006 1.7909 -2.5429 -7.8654 -8.3034 10.4885 11.3034 11.6271 -6.1614 -9.0408 -8.2773 -3.515 -7.1333 -7.459 0.8358 -1.8522 -6.3092 -4.986 -8.7424 -9.0681 2.3261 3.0723 2.612 1.3004 -1.3876 -8.2998 0.5883 3.0183 -0.1017 1.3983 3.8283 -11.0578 -10.2767 -10.4574 0.901 3.8283 8 8 6 5 5 5 5 8 8 5 5 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 27 27 42 44 54 56 62 67 67 69 71 72 72 73 75 75 78 80 80 84 86 88 89 91 91 92 93 94 96 97 100 101 103 104 106 107 76 78 19 46 59 66 25 72 76 77 82 78 84 23 88 89 86 92 93 94 95 96 97 103 104 100 101 95 102 102 105 105 106 107 108 108 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2780 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 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34 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)-26-[[(2S)-2-acetamido-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-21-tetradecyl-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)-26-[[(2S)-2-acetamido-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-21-tetradecyl-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>)-26-[[(2<I>S</I>)-2-acetamido-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-21-tetradecyl-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)-26-[[(2S)-2-acetamido-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-21-tetradecyl-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)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-azanyl-3-oxidanylidene-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexakis(oxidanylidene)-21-tetradecyl-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)-26-[[(2S)-2-acetamido-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-21-myristyl-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/C80H114N12O16/c1-5-6-7-8-9-10-11-12-13-14-15-19-40-91-41-20-18-25-63(85-75(102)65(83-53(4)94)45-54-26-32-58(95)33-27-54)73(100)88-67(48-57-49-82-62-24-17-16-23-61(57)62)77(104)90-70(51-93)78(105)86-64(38-39-71(81)98)74(101)87-66(46-55-28-34-59(96)35-29-55)76(103)89-68(44-52(2)3)79(106)92(43-22-21-42-91)50-72(99)84-69(80(107)108)47-56-30-36-60(97)37-31-56/h16-17,23-24,26-37,49,52,63-70,82,93,95-97H,5-15,18-22,25,38-48,50-51H2,1-4H3,(H2,81,98)(H,83,94)(H,84,99)(H,85,102)(H,86,105)(H,87,101)(H,88,100)(H,89,103)(H,90,104)(H,107,108)/t63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YRSNZSCRERGDMB-ASNOGBRRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1498.84757560 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C80H114N12O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1499.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCN1CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(CCCC1)CC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CO)CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCN1CCCC[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)N(CCCC1)CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CO)CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 433 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1498.84757560 108 8 8 0 0 0 0 0 1 -1