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4.5013 5.3388 5.5984 4.6943 2.6571 1.4785 1.6646 2.5215 5.8793 6.0407 5.1789 4.1139 5.6013 5.4248 3.8811 -1.7853 -4.9055 -3.2622 -3.9821 2.045 0.4584 5.03 4.0309 4.5664 -4.8229 -3.6086 -2.1998 -2.7664 2.6523 -3.1747 -0.6037 6.4097 -4.61 1.7423 -5.5857 -3.1747 -1.418 -3.3575 0.9643 -0.4422 2.5951 5.4038 2.4028 -1.7722 -4.7915 0.626 4.4521 4.683 -4.1747 -2.1998 -1.418 -1.9227 -2.9467 -0.4415 -0.9111 -4.8758 -1.2798 -1.6156 -0.1482 1.422 -0.4121 3.5172 3.7962 0.9544 -4.0718 -4.3337 -3.4895 -2.4159 -2.3839 -2.833 -1.5143 -0.3764 -3.796 2.5606 -0.0362 3.2717 0.0725 0.318 0.5995 -0.4712 -1.0472 1.5789 -3.0084 0.7979 1.9258 -2.5607 -4.0207 3.5706 5.7178 -0.891 -5.7515 2.8518 6.6362 0.0729 -6.6362 1.9972 1.8526 0.8907 1.0536 1.204 1.0233 -5.2307 -0.356 4.1844 3.098 5.0989 5.5751 -0.7346 -0.7032 -5.3349 -6.1314 6.3909 7.2056 6.8816 -6.9252 -7.1847 -6.3472 1.7833 1.1536 1.5394 0.6826 0.8686 0.5117 1.3735 1.5349 3 3 3 3 3 3 8 8 8 8 3 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 11 12 13 14 15 16 17 17 18 18 19 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 35 38 38 39 39 40 41 42 43 44 44 45 45 46 47 47 48 49 49 50 50 51 51 52 52 53 54 54 55 56 57 58 59 60 61 62 63 64 64 65 66 68 68 70 70 71 71 81 81 83 83 85 86 17 21 37 22 27 29 24 28 23 30 75 33 31 32 24 34 35 45 38 39 40 44 41 47 31 50 46 48 32 49 51 52 42 43 42 54 43 53 41 55 40 57 61 62 56 60 46 64 58 59 68 48 70 71 53 66 58 63 63 65 65 69 67 55 59 56 57 60 72 62 61 67 72 73 66 67 74 69 69 74 72 73 73 74 85 86 87 88 88 87 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07C3C00000000000000000000001830000183060C183060C183060C000000015400001A00000000000F04A09802320EC0000400880220D208000208002020000088010608880C27368C311A82302025E01108A807C8C8F08FC1000300001800008200060000300001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C80H24O10/c1-5-87-71(81)79-73(83)89-9-11-7-14(86-4)12(8-13(11)85-3)10-90-74(84)80(72(82)88-6-2)77-67-51-35-17-15-31-19-23(35)43-27-29-41-21-25-37-18-16-33(21)49-50-34(16)22-26-38(18)54(53(37)69(77)61(45(25)29)59(43)67)70-62-46(26)30-28-40-20(24-36(17)52(51)68(78(70,77)80)60(62)44(24)28)32(15)48-47(31)63-55(39(19)27)57(41)65(49)75(63,79)76(79)64(48)56(40)58(42(22)30)66(50)76/h7-8,47,63H,5-6,9-10H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BYIVVGDGKYKAIV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 14.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1144.13694696 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C80H24O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1145.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C12C(=O)OCC3=C(C=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C%13C%14C11C22C%15=C%13C%13=C%12C%12=C%16C%17=C%13C%13=C%15C%15=C%18C%19=C%20C%21=C%22C%23=C%19C(=C2%15)C2=C1C1=C%15C(=C4C%11=C%141)C1=C9C7=C(C%22=C1C%15=C%232)C%21=C5C1=C%20C%18=C%13C%17=C1C6=C%16C8=C%10%12)C(=O)OCC)C(=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C12C(=O)OCC3=C(C=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C%13C%14C11C22C%15=C%13C%13=C%12C%12=C%16C%17=C%13C%13=C%15C%15=C%18C%19=C%20C%21=C%22C%23=C%19C(=C2%15)C2=C1C1=C%15C(=C4C%11=C%141)C1=C9C7=C(C%22=C1C%15=C%232)C%21=C5C1=C%20C%18=C%13C%17=C1C6=C%16C8=C%10%12)C(=O)OCC)C(=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1144.13694696 90 8 0 8 0 0 0 0 1 -1