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10.7178 9.623 10.845 4.2176 5.2864 6.1324 6.7523 7.3724 11.0793 7.95 7.3432 5.3232 3.8701 11.3011 12.638 12.915 9.8432 6.2044 4.6036 12.6263 12.7824 14.2402 9.9876 14.0958 11.4572 0.2036 -2.7387 -1.2668 -2.7382 2.6207 2.3814 0.907 -0.738 -0.238 -1.2384 -0.238 -1.7795 -0.7727 0.762 -1.6819 0.0572 -0.7448 0.762 1.262 -2.3073 1.2688 1.2967 -0.2588 -1.7864 -0.3045 -0.6396 -2.2384 -2.7121 0.7828 2.3035 -3.2119 2.4106 -2.0514 2.3104 -1.3304 -1.004 -3.3917 2.8313 1.5447 -2.0225 -3.5191 0.9961 1.6638 2.3342 0.9555 2.9648 -2.3499 -4.4064 3.8414 -1.6448 -2.8597 2.633 -3.7516 3.3496 4.1389 -3.2951 -4.9379 0.1875 -0.8568 -0.6276 3.1006 0.3755 4.0402 -4.426 -3.8237 2.6168 -4.6298 4.9379 -3.3801 1.4605 4.1567 1.9018 1.1481 -3.7387 1.3279 2.0336 0.7527 2.3239 3.0306 2.7098 3.0621 2.894 -0.2433 2.7447 1.1735 2.8991 3.8686 3.7868 -0.8185 3.7407 0.5983 3.8951 -0.3977 4.3159 -0.2637 1.4768 0.8518 1.5683 1.0542 -3.7385 -4.3587 -3.7388 0.7103 3.4474 2.4285 3.2254 2.8735 -0.5043 2.3881 1.791 2.6382 4.4332 4.3023 -1.4361 4.0017 0.8592 4.2517 -0.7543 4.9335 3 3 3 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 9 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 20 20 21 22 22 23 23 24 25 28 28 29 30 30 31 31 32 33 33 34 34 35 36 36 37 38 39 39 40 41 42 43 43 44 45 46 46 47 47 48 48 49 49 50 51 52 53 53 54 55 56 57 58 58 59 60 60 61 61 62 63 64 64 65 66 67 68 69 70 76 76 77 77 78 78 80 81 82 83 84 85 86 87 89 90 91 92 12 14 26 17 18 15 20 15 23 19 22 28 21 24 19 21 30 24 31 34 29 32 29 36 33 39 37 40 43 32 38 37 41 46 35 41 38 44 47 40 45 48 49 44 50 51 53 7 45 52 54 58 52 55 50 56 51 57 54 55 60 59 61 56 57 62 63 65 64 59 66 67 62 69 63 66 68 68 65 67 69 70 70 71 71 71 80 82 83 85 84 86 81 87 88 89 90 91 92 88 93 94 93 94 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5590 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07E38000000000000000000000018000001820408103060C1830400000000015400001E00100000000F28E198063208C2C00400880220D20800820000200000088881880C880A263688B13987300865E00198A80798E8F88FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C87H25NO6/c1-92-82(90)87-83(91)94-17-19-10-8-9-18(15-19)16-93-81(89)80(88-79(20-11-4-2-5-12-20)21-13-6-3-7-14-21)84-72-62-53-41-33-25-22-23-26-31-36-35-30(23)32-24(22)29-27-28(25)38(41)46-45-37(27)43-39(29)47-44(32)51-48(35)58-49(36)52-50-40(31)42(34(26)33)54(53)63(72)60(50)68-67(52)76-70(58)75-66(51)61(47)65-56(43)57-55(45)64(59(46)62)73(84)71-69(57)74(65)85(75,87)86(76,87)78(71)77(68)84/h2-15,72,79-80,88H,16-17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NFMOEYSUVKBECZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 17.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1179.16818752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C87H25NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1180.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C12C(=O)OCC3=CC=CC(=C3)COC(=O)C(C45C6C7=C8C9=C6C3=C6C4=C4C11C22C%10=C%11C4=C5C4=C5C%11=C%11C%10=C%10C%12=C%13C%14=C%15C%16=C%17C%14=C%14C%12=C%11C%11=C5C(=C74)C4=C8C(=C%17C4=C%11%14)C4=C9C5=C3C3=C7C(=C%15C8=C%13C%10=C2C(=C78)C1=C36)C5=C4%16)NC(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)C(C45C6C7=C8C9=C6C3=C6C4=C4C11C22C%10=C%11C4=C5C4=C5C%11=C%11C%10=C%10C%12=C%13C%14=C%15C%16=C%17C%14=C%14C%12=C%11C%11=C5C(=C74)C4=C8C(=C%17C4=C%11%14)C4=C9C5=C3C3=C7C(=C%15C8=C%13C%10=C2C(=C78)C1=C36)C5=C4%16)NC(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 90.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1179.16818752 94 6 0 6 0 0 0 0 1 -1