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49 50 51 48 54 49 55 50 56 51 57 52 53 60 61 62 63 60 61 62 63 56 70 57 71 72 73 114 115 66 67 68 69 67 70 71 69 72 73 74 75 74 75 75 88 90 89 91 94 95 96 97 98 99 98 99 102 104 103 105 106 107 108 109 110 111 110 111 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4720 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371F07C3C00000000000000000000001800000183060C183060C183060C000000815400001A00000000000E14A098023208C0000400C81220D2080802000020000008880100008808243688351082300025E00108A80788C8F08FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C105H40O8/c1-3-110-97(108)105(98(109)111-4-2)103-93-77-61-51-49-53-43-44-54(49)66-70-62(51)78(77)94-82-84-92-76-64-52-50-59-47-48-58-46-45-55(43)67-71(57(45)47)89-73(59)75-63(52)79(80(64)96(84)104(94,103)105)95(103)83-81(93)87-69(61)65(53)85(67)99(87)29-37(35-11-7-5-8-12-35)27-39(101(89,99)91(75)83)112-41(106)25-33-21-17-31(18-22-33)15-16-32-19-23-34(24-20-32)26-42(107)113-40-28-38(36-13-9-6-10-14-36)30-100(88(70)82)86(66)68(56(44)46)72(58)90(102(40,92)100)74(76)60(48)50/h5-14,17-24,27-28,39-40H,3-4,25-26,29-30H2,1-2H3/t39-,40+,99?,100?,101?,102?,103?,104? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IIZUGYYKMNYFNX-TYWMBWJASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 20.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1429.27567307 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C105H40O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1429.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%10C%10=C9C9%15C8=C5C5=C8C99C(C=C(C%15)C%15=CC=CC=C%15)OC(=O)CC%15=CC=C(C=C%15)C#CC%15=CC=C(CC(=O)OC%16C=C(CC%17%18C%16%16C%19=C%20C%13=C%13C%21=C%14C%10=C9C9=C%21C%10=C%14C%21=C(C%19=C%10%13)C%16=C(C2=C%21C(=C45)C%14=C98)C2=C%17C4=C(C7=C1C%11=C4C%18=C%12%20)C6=C32)C1=CC=CC=C1)C=C%15)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%10C%10=C9C9%15C8=C5C5=C8C99[C@H](C=C(C%15)C%15=CC=CC=C%15)OC(=O)CC%15=CC=C(C=C%15)C#CC%15=CC=C(CC(=O)O[C@@H]%16C=C(CC%17%18C%16%16C%19=C%20C%13=C%13C%21=C%14C%10=C9C9=C%21C%10=C%14C%21=C(C%19=C%10%13)C%16=C(C2=C%21C(=C45)C%14=C98)C2=C%17C4=C(C7=C1C%11=C4C%18=C%12%20)C6=C32)C1=CC=CC=C1)C=C%15)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1428.27231823 113 8 2 6 0 0 0 0 1 -1