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9.2081 9.9866 10.6397 10.1026 8.9833 8.6007 8.1056 7.3719 2.7832 1.9076 1.8606 2.0871 1.3862 1.9129 10.4503 11.3262 11.3664 11.336 11.2236 10.354 2.8447 1.1981 -0.9996 0.6511 2.1908 -0.3507 2.7186 -0.8507 1.1493 0.6493 2.1977 -0.3507 1.1561 0.6493 2.0932 -0.8576 3.6232 -1.8922 1.8662 -0.0228 0.354 1.184 2.4627 -0.8854 0.6344 1.1442 3.1234 -1.8992 3.9304 -1.9994 3.803 -2.42 0.7158 0.6701 1.7417 -0.3715 2.4338 -1.9229 0.4072 1.3737 -1.1334 1.4152 4.8177 -3.4301 4.9312 -3.0316 2.7612 -1.2525 3.271 -2.9384 5.3492 -3.7277 2.0561 -0.5442 3.7064 -2.2217 1.2681 -3.9387 5.4318 -4.4442 1.0389 0.2238 6.1574 -4.7704 5.0411 -4.5266 5.9662 -3.9251 -6.1574 -5.5655 0.7408 2.0663 1.4789 2.8257 3.1549 1.5083 -1.3025 0.3482 2.4867 -0.6286 2.4063 2.9673 3.2307 2.6272 -1.3674 0.1634 -0.1273 1.9107 0.1273 0.4975 2.5451 1.808 0.9854 1.7155 3.4421 3.0471 3.7019 3.5372 1.4874 0.8944 -1.8518 -1.681 0.3738 0.9627 2.3286 2.9811 3.352 3.5358 3.645 3.6919 2.8164 3.241 2.7143 2.0133 -1.7852 -1.8255 -0.9496 -0.2152 0.6544 0.5419 5 5 5 5 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 5 6 7 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 21 22 23 23 24 24 27 27 28 28 29 30 31 32 33 33 34 34 35 36 37 37 38 38 41 42 43 43 44 44 45 45 46 46 47 47 48 48 49 50 51 52 53 54 55 56 57 57 58 58 59 59 60 60 61 62 63 64 65 66 67 68 69 25 26 19 20 10 14 13 13 23 14 24 21 22 22 27 21 28 29 31 30 32 33 34 29 35 30 36 31 37 32 38 45 46 43 44 35 41 36 42 47 48 42 49 41 50 53 54 49 51 50 52 51 55 52 56 53 55 54 56 57 58 59 60 61 62 63 64 62 65 61 66 63 65 64 66 67 68 67 68 69 70 70 69 70 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07C3800000000000000000000000000000102040810244881020000000040000000001A00000000000E04A0800202080000040080022042000000000020000000080000000818040200210022100005C0000CA00380C0E00F80000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C82H34O4/c1-75(2)13-83-77(84-14-75)11-17-9-7-5-6-8-10-18-12-78(85-15-76(3,4)16-86-78)82-70-58-50-40-30-24-19-20-22-25-29-23(20)31-27-21(19)26(30)33-37-35(27)47-43(31)49-39(29)45-41-34(25)38-36-28(22)32(24)44(50)48(36)60(70)62-52(38)54(41)64-66(72(62)82)73-74-65-63-53(42(33)46(40)56(58)68(63)80(18,74)82)51(37)61-59(47)69-57(49)55(45)67(64)79(17,73)81(69,77)71(61)65/h11-12H,5-10,13-16H2,1-4H3/t79-,80-,81+,82+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XKPMJGRWKDRZTP-ODJNQATGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 18 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1082.24570956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C82H34O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1083.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(COC2(C=C3CCCCCCC4=CC5(C67C48C9=C4C%10=C%11C%12=C%13C%10=C%10C%14=C%15C22C%10=C4C8=C4C23C2=C3C4=C6C4=C6C3=C3C8=C6C6=C%10C4=C7C4=C9C%11=C7C4=C%10C4=C6C6=C8C8=C9C6=C6C4=C7C%12=C6C4=C9C(=C6C8=C3C2=C6%15)C%14=C4%13)OCC(CO5)(C)C)OC1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(COC2(C=C3CCCCCCC4=CC5([C@@]67[C@@]48C9=C4C%10=C%11C%12=C%13C%10=C%10C%14=C%15[C@]22C%10=C4C8=C4[C@@]23C2=C3C4=C6C4=C6C3=C3C8=C6C6=C%10C4=C7C4=C9C%11=C7C4=C%10C4=C6C6=C8C8=C9C6=C6C4=C7C%12=C6C4=C9C(=C6C8=C3C2=C6%15)C%14=C4%13)OCC(CO5)(C)C)OC1)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 36.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1082.24570956 86 4 4 0 0 0 0 0 1 -1