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13.4209 12.9749 9.7964 8.7704 14.292 11.9451 7.2628 5.8322 8.5747 7.1147 0.6293 -2.473 -0.6525 -2.9078 1.1702 0.1391 -0.5102 -0.738 -0.238 -1.2384 -0.238 -1.7795 -0.7727 0.762 0.0572 -0.7448 -1.6819 0.8395 0.762 1.262 1.2688 -2.3073 -1.7864 1.2967 -0.2588 -0.3662 -2.2064 -1.3304 -2.7121 2.3035 -2.0514 1.5447 0.7828 2.3104 -3.2119 2.4106 0.4888 -1.004 2.8313 -3.3917 2.3342 -3.5191 -0.7769 -2.0225 -2.3499 -1.305 1.6638 2.9648 0.9555 3.8414 3.3496 -4.4064 -3.7516 -2.8597 -3.2951 2.633 4.1389 -4.9379 0.1743 1.6068 0.1875 -0.8568 -3.6016 3.1006 4.0402 -4.426 -3.235 4.9379 2.6168 -4.6298 4.1567 1.4605 0.4447 1.4253 0.1864 1.5627 -1.7716 1.2878 2.1973 -0.4426 1.5898 2.2603 1.2436 3.1338 -0.4867 2.5263 1.9911 0.3564 3.2983 2.5922 2.4965 3.243 3.4534 3.8051 2.1349 1.2232 -2.2135 -1.3368 -1.3297 1.8379 2.0953 -0.9653 1.1112 1.7664 3.6124 -1.0368 2.6283 2.1303 1.5368 0.329 3.8789 3.2076 3.5262 3.861 4.4205 3 3 3 8 8 8 8 8 8 8 8 3 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 21 22 22 23 24 24 25 25 28 28 29 29 30 30 31 32 32 33 34 34 35 35 36 38 38 39 40 41 42 44 45 45 46 47 47 48 48 49 50 50 51 52 52 53 53 54 55 56 57 58 59 59 60 61 61 62 63 63 64 64 65 66 67 68 69 70 71 73 73 74 74 78 79 80 81 82 82 83 84 85 86 90 91 92 93 12 14 26 16 19 17 22 17 25 20 24 21 23 29 32 20 21 30 34 23 35 31 33 36 33 38 31 45 40 44 36 39 42 41 46 47 39 41 40 42 48 44 49 50 52 51 53 54 46 55 59 49 56 56 57 61 51 57 60 54 58 55 58 62 63 64 65 66 60 67 68 62 69 70 66 67 65 69 68 70 71 71 72 72 72 78 80 79 81 83 84 85 86 90 92 88 89 88 89 91 93 94 94 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07E3800000000000000000000001800000183060C183060C1830400000040015400001E00000000000E88A198023208C2000400A80320F20C04820000200000088801200C8808263688B11982300065E00108A80798F9F99FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C87H21NO6/c1-92-80(90)86-81(91)94-17-19-10-8-9-18(15-19)16-93-79(89)78-82-70-60-52-43-36-27-25-23-22-24-26-28(23)40-41-35(25)37(36)51-55(52)66-69(70)77-76(82)67-64-53-44-32(34-33(26)45-47(40)59-57(41)58(51)73(66)84(86)74(59)68-56(45)46(34)54(53)65(67)75(68)85(77,84)86)30(24)39-38-29(22)31(27)42-48(38)62-63(49(39)44)72(64)83(82,71(62)61(60)50(42)43)87(88-78,20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-15H,16-17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JSEHSYLJBBIPRI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 17.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1175.13688739 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C87H21NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1176.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C12C(=O)OCC3=CC=CC(=C3)COC(=O)C4=NC(C56C47C8=C9C3=C4C%10=C%11C%12=C%13C%14=C%10C%10=C3C3=C9C5=C5C9=C3C3=C%15C9=C9C%16=C%17C%18=C%19C%20=C%16C%15=C(C%14=C3%10)C%20=C%13C3=C%19C%10=C%13C(=C3%12)C11C%11=C4C8=C3C12C%13=C1C(=C%18%10)C2=C(C1=C73)C6=C5C9=C%172)(C1=CC=CC=C1)C1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C12C(=O)OCC3=CC=CC(=C3)COC(=O)C4=NC(C56C47C8=C9C3=C4C%10=C%11C%12=C%13C%14=C%10C%10=C3C3=C9C5=C5C9=C3C3=C%15C9=C9C%16=C%17C%18=C%19C%20=C%16C%15=C(C%14=C3%10)C%20=C%13C3=C%19C%10=C%13C(=C3%12)C11C%11=C4C8=C3C12C%13=C1C(=C%18%10)C2=C(C1=C73)C6=C5C9=C%172)(C1=CC=CC=C1)C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1175.13688739 94 5 0 5 0 0 0 0 1 -1