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108 109 110 111 112 113 114 8.0622 7.1962 8.9282 7.1962 6.3301 8.9282 8.0622 12.3923 7.1962 5.4641 9.7942 10.6603 6.3301 8.9282 13.4672 12.3923 6.3301 5.5931 5.9982 6.987 8.0622 6.3301 8.9282 8.9282 5.4641 10.6603 4.5981 9.7942 9.7942 6.3301 11.5263 9.7942 7.1962 10.6603 9.7942 12.3923 3.732 7.1962 8.0622 10.6603 10.6603 9.7942 13.3001 11.5263 12.4954 13.9679 3.732 2.866 8.0622 11.5263 10.6603 11.5263 13.6108 11.5263 14.9464 2.866 2 14.5893 2 15.2571 5.5532 5.2277 5.0566 5.4086 6.127 6.986 7.6034 9.4651 4.9272 8.3176 8.7162 4.9272 10.3312 11.1972 4.9966 4.1996 11.1278 11.9248 9.7942 7.9323 11.1972 5.7932 10.8723 11.2708 8.9282 6.6592 10.4482 10.0497 10.6603 9.2573 11.7383 12.1369 12.0339 4.269 2.866 8.3722 8.5991 7.7522 12.0632 10.6603 13.7174 13.1967 11.3142 10.9157 6.3301 15.3605 2.866 1.4631 14.7819 1.4631 15.8638 12.3923 12.9292 12.3923 -1 -0.5 -0.5 0.5 4 0.5 1 -5.5 -2.5 -0.5 -2 0.5 2 2.5 0.6979 5.5 -2 -2.6671 -3.5749 -3.4718 -2 -1 -2.5 -3.5 0.5 -0.5 1 -1 -4 1 -1 2 2.5 2.5 1 -0.5 0.5 3.5 2 3.5 -3.5 -5 -0.9051 4 0.4887 -0.1608 -0.5 1 4 -4 -5.5 -5 -1.8556 5 -0.367 -1 0.5 -2.0619 -0.5 -1.3176 -1.6553 -2.1662 -2.9779 -3.7666 -4.1814 -4.0918 -3.5379 -2.81 -0.81 -3.3923 -4.0826 0.19 -2.31 -0.19 1.475 1.475 -1.475 -1.475 2.62 2.925 0.81 2.31 1.9174 2.6077 3.12 3.19 4.0826 3.3923 -2.88 -5.31 3.4174 4.1077 0.9028 -0.81 1.62 3.4631 4.31 4.5369 -3.69 -6.12 1.2652 -2.3171 5.5826 4.8923 4.62 0.0944 -1.62 0.81 -2.6512 -0.81 -1.4454 6.12 5.19 -6.12 8 8 6 5 5 6 8 8 5 6 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 17 23 25 26 29 29 32 33 36 36 37 37 38 41 42 43 43 46 47 48 50 51 53 55 56 57 58 45 46 61 24 27 31 41 42 34 80 43 45 47 48 5 50 51 46 53 55 56 57 52 52 58 60 59 59 60 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000000000000162C000003060C000000000005801F400001E00100800000C3CE19E063EC6F3C99200A8033577540082802031222008D9A1BE6C980A76F6C291B394700866F611D8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-15-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosane-2,5,8,11,14,17-hexone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>,6<I>R</I>,9<I>S</I>,12<I>S</I>,15<I>S</I>,18<I>S</I>)-9-(4-aminobutyl)-15-benzyl-12-[(1<I>R</I>)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1<I>H</I>-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6R,9S,12S,15S,18S)-9-(4-azanylbutyl)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-12-[(1R)-1-oxidanylethyl]-15-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-3-(4-hydroxybenzyl)-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosane-2,5,8,11,14,17-triquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C44H54N8O8/c1-26(53)38-43(59)47-33(14-7-8-20-45)39(55)48-35(24-29-25-46-32-13-6-5-12-31(29)32)40(56)50-36(23-28-16-18-30(54)19-17-28)44(60)52-21-9-15-37(52)42(58)49-34(41(57)51-38)22-27-10-3-2-4-11-27/h2-6,10-13,16-19,25-26,33-38,46,53-54H,7-9,14-15,20-24,45H2,1H3,(H,47,59)(H,48,55)(H,49,58)(H,50,56)(H,51,57)/t26-,33+,34+,35-,36+,37+,38+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JVHHRGNQHDEURZ-RXYCCRQDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 822.40646071 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H54N8O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 822.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 248 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 822.40646071 60 7 7 0 0 0 0 0 1 -1