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4.6898 3.1554 5.3969 2.4483 5.1381 9.8492 8.6938 9.5904 2.7071 7.8278 10.2975 5.8452 9.401 7.8278 6.9618 6.2935 10.8152 10.1412 9.5599 6.9618 9.5599 11.033 2 6.0958 11.2793 6.9618 6.0958 8.6938 6.9618 6.0958 7.2594 4.6204 6.0346 9.3035 5.2298 6.0958 10.5258 5.2298 5.2298 11.0871 7.3795 6.4829 5.2298 9.0526 7.6383 9.3575 10.2493 7.19 5.517 3.2313 3.4376 4.6139 4.4076 5.0622 4.8559 2.783 2.9893 3.6796 3.8858 4.1656 3.9593 5.5105 5.3042 2.3347 2.541 4.1278 4.3342 3.7173 3.511 5.9588 5.7525 1.8864 2.0927 4.5762 4.7824 9.2504 9.2927 9.0285 9.2348 3.269 3.0627 7.4293 8.2264 8.5433 7.3894 5.6946 11.3231 10.5532 8.1569 9.9983 11.5598 2.4384 1.5616 1.5616 7.4987 8.1569 7.4987 12.3456 6.0958 7.3134 7.877 4.46 4.0216 4.7809 8.7506 6.0958 10.3653 11.1247 10.6863 4.6928 11.64 6.0445 7.3406 4.6928 9.213 9.6514 8.8921 8.2002 7.994 8.8382 12.1212 10.2829 6.3324 5.3565 4.9181 5.6775 8.1171 3.8268 3.8268 -12.4371 4.4812 -10.057 -8.6087 -5.1087 3.7741 -8.1087 -7.1087 1.3246 -3.6945 -0.5379 -11.2818 3.2564 -8.6087 -4.1428 -6.6087 -14.3901 0.8763 -1.7627 9.9485 10.9145 9.2414 11.6216 8.2755 12.5875 7.5684 13.2946 6.6025 14.2605 5.8954 14.9676 4.9295 -11.9889 -9.6087 -12.9548 15.9336 -10.1087 -13.6619 4.2223 -10.3158 -5.1087 -9.6087 2.5493 -11.73 -14.6436 -7.1087 -5.6087 -8.1087 -15.096 16.6407 -8.1087 -13.5055 -8.6087 -7.1087 -5.6087 -6.6087 -10.1087 2.8082 2.9976 1.5834 -15.1897 -8.6087 -5.1087 -7.3676 -6.6087 -9.6087 -16.0946 -3.4357 -0.0896 -5.6087 -3.884 -2.4698 -16.1882 -16.6407 -0.7967 -0.3485 10.2106 9.4407 10.6525 11.4224 8.9794 9.7493 11.8836 11.1137 8.5375 7.7676 12.3255 13.0954 7.3064 8.0763 13.5566 12.7867 6.8645 6.0946 13.9985 14.7684 5.6334 6.4033 15.2297 14.4598 5.1915 4.4216 -12.1493 -9.4483 -12.6928 -13.4627 15.6715 16.4414 -10.5837 -10.5837 -11.4422 -4.6703 2.3888 -11.3744 -11.1681 -8.2987 -6.6703 -12.9526 17.0791 17.0791 16.2023 -8.2987 -6.9187 -6.9187 -14.485 -10.7287 2.1905 2.7541 3.5965 2.8371 2.3987 -14.9092 -4.4887 -7.9664 -7.528 -6.7687 -9.9187 -16.3751 0.3488 1.0368 -5.2987 -4.4828 -3.7235 -3.2851 -2.7318 -1.9619 -16.5268 -12.2767 -17.2598 -1.9231 0.2504 -0.5089 -0.9473 3.9345 -8.4187 -6.7987 8 8 6 6 8 8 6 8 8 6 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 17 17 33 34 38 38 41 42 42 43 45 45 46 47 47 49 51 51 54 54 57 61 62 63 65 67 69 73 49 52 12 40 45 52 15 53 57 13 49 61 64 56 63 67 53 62 56 65 66 73 66 70 70 74 18 74 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1860 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CE19E063EC6F3C99200A8033577540082802031222008D9A1BE6C980A76F6C295B394700866F611D8D807D8D8F38EA0000200000A00004000040000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]-methyl-amino]-3,18-dihydroxy-N-[(1S)-1-(hydroxymethyl)-2-(1H-indol-3-yl)ethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,11S,14S)-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(1-oxohexadecyl)amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]eicosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>S</I>,11<I>S</I>,14<I>S</I>)-14-[[2-[[(2<I>R</I>)-2-[[(2<I>R</I>)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-<I>N</I>-[(2<I>S</I>)-1-hydroxy-3-(1<I>H</I>-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1<SUP>2,6</SUP>]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,11S,14S)-14-[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]ethanoyl-methyl-amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxidanyl-propan-2-yl]-11-methyl-3,18-bis(oxidanyl)-10,13-bis(oxidanylidene)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]-methyl-amino]-3,18-dihydroxy-N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-10,13-diketo-11-methyl-9,12-diazatricyclo[13.3.1.12,6]eicosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C57H80N8O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23-50(70)64(4)47(35-67)56(75)60-36(2)53(72)59-33-51(71)65(5)52-39-25-27-49(69)44(31-39)43-28-38(24-26-48(43)68)29-46(63-54(73)37(3)61-57(52)76)55(74)62-41(34-66)30-40-32-58-45-22-20-19-21-42(40)45/h19-22,24-28,31-32,36-37,41,46-47,52,58,66-69H,6-18,23,29-30,33-35H2,1-5H3,(H,59,72)(H,60,75)(H,61,76)(H,62,74)(H,63,73)/t36-,37+,41+,46+,47-,52+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BCZBEHMFMIMZPX-FMXQNZRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1052.59465540 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C57H80N8O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1053.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CC(NC(=O)C(NC1=O)C)C(=O)NC(CC4=CNC5=CC=CC=C54)CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 283 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1052.59465540 76 6 6 0 0 0 0 0 1 -1