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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 19 20 21 22 23 24 25 26 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 36 37 37 38 38 39 39 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 53 54 55 56 57 58 59 60 67 67 68 68 69 69 70 71 72 73 73 74 74 75 75 76 77 78 79 80 81 82 82 83 83 84 84 31 32 33 43 44 45 61 62 63 34 35 34 36 35 36 40 46 41 47 42 48 41 40 42 41 49 42 50 40 51 52 55 53 56 54 57 52 58 53 59 54 60 55 59 56 60 57 58 67 68 69 73 74 75 70 71 72 70 76 71 77 72 78 81 79 80 76 79 77 80 78 81 82 83 84 85 86 87 85 87 85 86 86 87 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 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 00000371F07C3E00000000000000000000001830000183060C183060C183060C000000015400001A00000000000E00A098020008C0000400880200D0080002000020000000880100008809203688101082200025A0000A880788C8F08FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C87H36O18/c88-73-85-77(92)104-17-11-98-5-2-96-9-15-102-75(90)87-78(93)105-18-12-99-6-3-95-8-14-101-74(89)86(76(91)103-16-10-97-4-1-94-7-13-100-73)80-62-44-35-27-21-23-19-22-20-24(21)30-36-26(20)31-37-28(22)34-25(19)32-38(29(23)35)47(62)53-40(32)49-43(34)61-46(37)52-41(31)51-45(36)63-48-39(30)33(27)42-50(44)65(80)57-60-71-58-55(68(53)83(71,80)86)64(49)79(61,85)82(85)67(52)56-59(70(58)82)72(60)84(87,69(57)54(42)48)81(63,87)66(51)56/h1-18H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CFRARNRVDCYNJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1368.19016430 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C87H36O18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1369.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C45C(=O)OCCOCCOCCOC(=O)C6(C(=O)OCCO1)C78C69C1=C6C%10=C%11C%12=C%13C22C%11=C1C1=C%11C23C2=C3C%13=C%13C%14=C%15C%16=C%17C%13=C%12C%12=C%10C%10=C6C7=C6C7=C%10C(=C%17%12)C%10=C%16C%12=C%15C%13=C%15C44C55C%16=C%17C%15=C%12C(=C%107)C%17=C6C8=C%16C(=C91)C5=C%11C2=C4C%13=C%143 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C45C(=O)OCCOCCOCCOC(=O)C6(C(=O)OCCO1)C78C69C1=C6C%10=C%11C%12=C%13C22C%11=C1C1=C%11C23C2=C3C%13=C%13C%14=C%15C%16=C%17C%13=C%12C%12=C%10C%10=C6C7=C6C7=C%10C(=C%17%12)C%10=C%16C%12=C%15C%13=C%15C44C55C%16=C%17C%15=C%12C(=C%107)C%17=C6C8=C%16C(=C91)C5=C%11C2=C4C%13=C%143 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 213 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1368.19016430 105 9 0 9 0 0 0 0 1 -1