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2.0301 4.7458 0.5604 1.1384 6.498 5.3548 -4.5552 -6.3521 2.4374 5.1532 -6.0758 3.999 2.4863 3.0716 5.3965 7.163 3.6366 4.1308 5.4319 7.1955 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 5 6 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 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 24 25 26 26 27 28 29 30 31 34 34 35 35 36 36 37 37 38 39 40 41 42 42 43 43 44 44 45 45 46 47 48 49 50 51 52 52 53 53 54 54 55 55 56 57 58 59 60 61 62 63 66 66 67 68 68 69 70 71 72 73 74 80 80 81 81 86 87 88 89 92 93 94 95 98 98 99 99 100 101 102 103 104 105 106 107 14 15 16 24 17 25 18 26 19 27 18 28 19 29 30 31 42 43 64 65 25 34 35 27 36 37 38 39 40 41 38 46 39 46 40 47 41 47 48 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 73 112 113 66 67 68 69 67 70 71 69 72 73 74 75 74 75 75 86 87 88 89 92 93 94 95 96 96 97 97 100 101 102 103 104 105 106 107 108 108 109 109 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4680 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 6 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/C103H36O8/c1-108-95(106)103(96(107)109-2)101-91-75-59-49-47-51-41-42-52(47)64-68-60(49)76(75)92-80-82-90-74-62-50-48-57-45-46-56-44-43-53(41)65-69(55(43)45)87-71(57)73-61(50)77(78(62)94(82)102(92,101)103)93(101)81-79(91)85-67(59)63(51)83(65)97(85)27-35(33-9-5-3-6-10-33)25-37(99(87,97)89(73)81)110-39(104)23-31-19-15-29(16-20-31)13-14-30-17-21-32(22-18-30)24-40(105)111-38-26-36(34-11-7-4-8-12-34)28-98(86(68)80)84(64)66(54(42)44)70(56)88(100(38,90)98)72(74)58(46)48/h3-12,15-22,25-26,37-38H,23-24,27-28H2,1-2H3/t37-,38-,97?,98?,99?,100?,101?,102?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WAUCIKACZPAEBJ-KCOQOQEUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 19.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1401.24437294 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C103H36O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1401.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=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)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=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)OC 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 1400.24101810 111 8 2 6 0 0 0 0 1 -1