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12.5147 13.3854 13.489 9.0725 9.4431 8.6484 12.8612 13.973 8.546 6.9058 13.6701 14.9279 8.6931 7.0796 15.4795 14.2922 10.1804 10.2451 13.8026 13.0018 12.5558 11.9456 3.5341 6.4392 -0.3011 2.5167 0.5988 0.2923 1.2173 0.7923 -0.1095 0.7923 2.5582 -0.7492 -2.7821 1.7923 2.4111 0.2854 0.7715 0.2576 -0.3396 1.1201 1.8131 -0.8564 -1.0787 1.7923 0.6612 2.2872 -3.6275 2.2923 3.5768 -1.277 2.3269 -1.8886 3.2738 -0.7562 -5.0144 2.2991 -7.2265 1.497 3.2362 -2.5847 -3.3012 3.3338 3.9066 -2.2871 4.3052 -0.7799 -4.4225 3.3407 4.946 -1.7954 -3.3836 3.8615 -4.6017 1.021 4.7662 -2.7958 4.477 0.0095 -2.1973 3.6057 0.2952 2.8847 5.0734 -1.5528 5.3058 -0.5375 4.8494 1.9488 -0.13 2.1595 -1.0868 2.91 0.7268 0.4311 3.2929 3.3251 1.5565 1.2885 4.4321 4.5024 2.3579 5.5756 4.7014 7.0081 5.745 7.2265 6.5622 6.2025 7.0728 6.6966 -1.1373 1.59 0.4311 1.2097 2.9051 2.281 -1.4703 -1.574 -0.7033 2.3274 3.1221 3.4927 1.1476 -0.0625 3.2042 3.3057 1.9929 0.9354 4.3649 4.6759 4.5556 4.4953 7.6112 6.4241 7.0732 5.6383 7.6674 6.1416 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 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 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 23 24 24 27 28 29 29 30 30 31 32 33 34 35 35 36 36 37 38 39 39 40 40 41 42 43 44 45 45 46 46 47 47 48 48 49 50 51 52 53 53 54 54 55 56 57 58 59 59 60 60 61 62 63 64 65 66 67 69 69 70 70 73 74 75 76 77 78 79 80 85 85 86 86 87 88 11 12 25 26 17 23 18 24 21 29 22 30 27 35 28 36 33 37 34 38 18 21 22 91 92 31 32 27 32 28 31 41 42 33 43 34 44 39 40 45 46 37 47 38 48 53 54 42 43 41 44 51 52 49 50 49 57 50 58 51 59 52 60 55 56 56 55 57 61 58 62 63 64 65 66 61 64 62 63 67 68 65 66 67 68 68 73 74 75 76 77 78 79 80 81 81 82 82 87 88 89 90 89 90 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3560 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F30000000000000000000000000000001E3C60C183060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790D0F30FE000020000100000C000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C86H28N2O2/c1-87-17-83-73-57-45-33-25-26-30-27-31-39-47(35(27)33)59(57)75(83)63-51(39)43-54-42(31)50-38(30)46-34(26)36-28-29(25)37(45)49-41-32(28)40-48(36)60-58(46)74-62(50)66(54)78-70-55(43)67(63)79-71-69-56-44-52(40)64-68(56)80(72(70)71)86(78)82(88(2)18-84(74,86)76(60)64)22-9-13-24(14-10-22)90-16-20-5-3-19(4-6-20)15-89-23-11-7-21(8-12-23)81(87)85(79,83)77(69)65(53(41)44)61(49)73/h3-14,81-82H,15-18H2,1-2H3/t81-,82-,83?,84?,85?,86?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ONFRPPAPJONSRK-HWOAXINESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 18.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1120.215078140 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C86H28N2O2 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 CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C4C22C1C1=CC=C(C=C1)OCC1=CC=C(COC7=CC=C(C=C7)C7C%10%14C%15=C%16C%17=C%18C%19=C%20C%21=C%17C%17=C%22C%21=C3C5=C%20C3=C6C8=C5C(=C%193)C3=C6C5=C9C%11=C5C6=C(C%16=C3%18)C%10(C5=C%12C3=C%14C(=C%17%15)C(=C2%22)C4=C%133)CN7C)C=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C4C22[C@@H]1C1=CC=C(C=C1)OCC1=CC=C(COC7=CC=C(C=C7)[C@H]7C%10%14C%15=C%16C%17=C%18C%19=C%20C%21=C%17C%17=C%22C%21=C3C5=C%20C3=C6C8=C5C(=C%193)C3=C6C5=C9C%11=C5C6=C(C%16=C3%18)C%10(C5=C%12C3=C%14C(=C%17%15)C(=C2%22)C4=C%133)CN7C)C=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1120.215078140 90 6 2 4 0 0 0 0 1 -1