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6.1168 5.2717 5.0381 5.5853 5.4487 3.8557 4.5945 2.6933 3.5655 1.9144 1.8168 -0.016 -0.0123 4.5066 4.2795 2.7124 2.3453 4.4753 4.0742 0.9384 0.8794 -1.9354 -2.3102 -0.9539 -1.7953 1.8321 0.2822 -4.6042 -5.8215 -3.1438 -2.1163 -3.1853 -3.5787 -3.8673 -4.7746 4.5322 3.4682 -3.1962 -5.8983 2.5236 2.6094 -3.0249 -4.5008 0.7734 0.8734 -0.1663 -0.1653 -1.29 3.9894 -1.3132 -4.2078 4.6264 3.7676 -1.739 -6.3186 -1.9868 -4.7694 1.5394 1.8114 -0.34 -1.0959 2.6246 1.0594 -1.0748 -5.8156 0.6761 0.0331 1.642 1.8386 -0.1186 -3.0077 1.4443 0.2684 0.5107 -1.3476 2.283 1.1305 2.2307 3.174 1.1226 2.0004 3.0693 4.0127 1.9847 2.8625 3.9603 2.8546 4.799 3.7167 4.7467 4.5866 5.533 6.3186 1.6851 2.2042 -0.569 -3.6319 0.3503 -0.9698 1.6782 3.2064 0.5833 2.0053 3.0369 4.5651 1.9798 3.4019 5.4031 5.0413 3.3144 4.1114 4.9138 5.5005 6.1522 6.6244 6.858 6.0128 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 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 17 18 19 19 19 20 20 21 22 23 23 24 24 25 25 26 27 27 27 28 29 30 30 31 31 31 32 32 33 33 34 34 35 36 37 38 39 40 41 41 42 42 43 44 45 45 46 46 47 47 48 48 49 50 51 52 53 54 57 58 59 60 65 66 67 68 73 73 74 74 75 76 77 78 79 80 81 82 6 13 14 15 16 8 13 17 14 18 10 17 21 18 22 12 15 23 16 24 37 38 33 34 41 42 20 21 28 22 29 43 44 25 45 26 46 26 35 36 28 29 30 47 48 39 40 32 35 39 36 40 37 49 38 50 51 52 55 56 53 54 43 55 44 56 57 58 49 51 50 52 53 57 54 58 59 60 61 62 61 62 63 64 63 64 91 92 93 94 75 76 77 78 79 80 81 82 83 83 84 84 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07C38000000000000000000000000000001830408103060C1830408000040015400001A00000000000D008098023208C0000400880220D2080002000020000008880100008808203280151080200024C00108880788C8E08EC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C86H24O4/c1-89-23(87)11-15-3-7-17(8-4-15)19-13-21-27-31-25(19)33-45-51-35(27)43-37-29(21)39-49-41(31)57-47(33)66-79-64(45)81-70(51)77-59(43)76-60-44-36-28-22-14-20(18-9-5-16(6-10-18)12-24(88)90-2)26-32(28)42-50-40-30(22)38(44)54-62-56(40)73-69(50)85-75-58(42)48-34(26)46-52(36)71(78(60)77)82(81)65(46)80(79)67(48)83(66)86(75)74(57)84(85)68(49)72(73)55(39)61(62)53(37)63(54)76/h3-10,13-14,21-22,25-26H,11-12H2,1-2H3/t21-,22-,25-,26+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LQOMOKHCXHKXKB-LIOHBJMPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 19.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1120.16745924 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C86H24O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1121.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)CC1=CC=C(C=C1)C2=CC3C4=C5C6=C7C3=C8C9=C1C3=C%10C%11=C%12C%13=C%14C%15=C%11C%11=C%10C%10=C1C1=C%16C%10=C%10C%11=C%11C%17C(=CC%15C%11=C%11C%14=C%14C(=C6C6=C%14C%14=C%11C%11=C%17C%10=C%10C%16=C%15C%16=C1C9=C4C2C%16=C1C5=C6C2=C%14C%11=C%10C%15=C12)C%13=C7C%12=C83)C1=CC=C(C=C1)CC(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)CC1=CC=C(C=C1)C2=C[C@H]3C4=C5C6=C7C3=C8C9=C1C3=C%10C%11=C%12C%13=C%14C%15=C%11C%11=C%10C%10=C1C1=C%16C%10=C%10C%11=C%11[C@H]%17C(=C[C@H]%15C%11=C%11C%14=C%14C(=C6C6=C%14C%14=C%11C%11=C%17C%10=C%10C%16=C%15C%16=C1C9=C4[C@H]2C%16=C1C5=C6C2=C%14C%11=C%10C%15=C12)C%13=C7C%12=C83)C1=CC=C(C=C1)CC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1120.16745924 90 4 4 0 0 0 0 0 1 -1