16152699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27 28 29 30 30 31 31 32 32 32 33 34 34 35 36 37 37 38 38 39 40 40 41 42 42 43 44 44 45 46 47 47 48 48 49 50 50 51 52 53 53 54 54 55 55 56 57 58 58 59 59 60 61 62 63 64 65 66 66 67 68 69 69 70 71 72 73 75 75 76 76 77 77 78 78 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10.9586 2.397 15.0016 4.7519 12.8878 2.4364 15.0925 14.0754 15.4158 15.7466 12.5238 12.0511 16.394 16.8185 1.3812 2.2509 14.4511 10.6448 7.1045 1.9972 15.5007 14.3166 6.9057 6.9291 10.8238 10.738 1.8316 3.009 15.4656 14.3878 4.7003 5.135 12.9717 12.4796 1.9946 3.0446 0.7669 3.7096 -9.0345 -5.7986 -5.7009 0.6721 7.1751 7.6751 7.1404 6.1336 7.6751 7.6543 6.0264 8.6751 7.1682 8.6751 5.6058 9.1751 8.6959 5.6643 6.7733 5.2216 9.1819 6.1266 9.2098 7.098 -6.0354 8.3798 5.8041 4.8696 10.2166 -11.8662 4.6708 9.4411 10.119 7.4816 6.1029 10.2235 5.1077 7.9038 10.7444 3.7707 3.4952 10.7894 10.4596 6.8924 4.8143 4.7807 5.5767 10.4885 9.7675 4.0584 11.649 4.6722 -12.1886 3.7898 11.8288 10.1567 6.6732 -11.0164 11.9562 9.2939 8.8316 5.7002 11.188 1.9431 2.5835 2.8575 12.1886 4.0622 11.7322 11.3598 4.6443 7.543 3.2263 4.8039 -11.0008 -8.672 2.4216 3.2157 -8.6566 -7.5312 -1.3149 3.4097 -8.6178 -3.6748 -3.5643 2.3533 -7.4584 -1.4243 5.5274 9.2951 5.1032 5.84 7.7008 7.0458 -6.6256 -5.951 -11.8271 -12.4331 2.9225 5.1201 -11.3046 -8.3558 -1.5393 -1.4457 4.007 2.8195 -9.223 -8.0383 -3.4203 -3.576 -3.9755 -3.4763 2.9712 1.8658 -8.0727 -6.9917 -0.9893 -1.5445 3 3 3 3 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 8 8 8 8 8 8 8 8 7 8 9 10 12 14 15 15 16 16 17 17 18 19 19 21 21 22 22 23 23 24 25 28 29 30 30 31 31 33 34 34 35 36 37 37 38 38 39 40 40 41 42 42 43 44 44 45 46 47 47 48 48 49 50 50 51 52 53 53 54 54 55 55 56 57 58 58 59 59 60 61 62 63 64 65 66 66 67 68 69 69 70 71 72 73 75 76 77 78 79 81 20 26 27 17 32 23 24 28 18 25 24 30 31 25 34 29 36 29 33 28 38 37 35 40 42 33 39 35 41 43 36 45 44 48 39 46 41 50 54 46 51 53 43 52 56 45 57 58 59 49 75 52 62 76 51 61 63 66 57 61 56 64 60 77 67 65 62 65 63 64 78 69 68 71 70 72 67 68 70 73 71 72 74 74 73 74 79 80 81 82 80 82 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07C38000000000000000000000000000001820408103060C1820000000000C14000001A00000000000F04A098023006800004008002204200000208002020000088000688880D262284311A823822A4C0110AA80780C0F00FA000010000104000C000060000208001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C84H30O6/c1-5-87-21-9-17-13-81-74-63-53-43-33-27-25-26-31-37(33)47(53)57-49-39(31)40-32(26)38-34-28(25)30-29(27)35-41-42-36(30)46-44(34)54-48(38)58-50(40)60-59(49)69(67(57)74)78-79-70(60)68(58)75-64(54)66-56(46)52(42)62-61-51(41)55(45(35)43)65(63)76(81)71(61)73-72(62)77(66)82(75)14-18-10-22(88-6-2-85-1)24-12-20(18)16-84(79,82)80(73)83(78,81)15-19(17)11-23(21)89-7-3-86-4-8-90-24/h9-12,76,78H,1-8,13-16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PJCUCPHPQHUEEX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 10.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1134.20423867 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C84H30O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1135.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C3C=C4CC56C7C8=C9C%10=C%11C8=C8C%12=C7C7%13C5=C5C%14=C%15C%16=C%17C%18=C%19C%16=C%16C%14C6(C9=C%16C6=C%19C9=C%14C%18=C%16C%18=C%14C%14=C(C%11=C%11C8=C8C%12=C%12C7(CC7=CC(=C(C=C7C%13)OCCOCCO3)OCCO1)C1=C5C%15=C3C%17=C%16C5=C3C1=C%12C1=C8C(=C%11%14)C%18=C51)C9=C6%10)CC4=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C3C=C4CC56C7C8=C9C%10=C%11C8=C8C%12=C7C7%13C5=C5C%14=C%15C%16=C%17C%18=C%19C%16=C%16C%14C6(C9=C%16C6=C%19C9=C%14C%18=C%16C%18=C%14C%14=C(C%11=C%11C8=C8C%12=C%12C7(CC7=CC(=C(C=C7C%13)OCCOCCO3)OCCO1)C1=C5C%15=C3C%17=C%16C5=C3C1=C%12C1=C8C(=C%11%14)C%18=C51)C9=C6%10)CC4=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1134.20423867 90 6 0 6 0 0 0 0 1 -1