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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 9.8717 5.9986 8.3794 5.9015 11.0292 4.8788 8.1174 7.5306 8.6872 7.106 8.8328 7.0729 9.7389 6.2068 9.7311 6.2066 7.9389 8.077 7.0889 9.7389 6.2068 7.9389 10.2749 5.2968 8.8328 7.0729 8.9466 6.1909 9.9229 5.2888 10.4751 5.2968 11.0386 4.71 10.0319 5.8729 8.7426 6.5462 8.4316 7.0889 7.4725 6.4681 10.8246 4.2579 10.2306 5.2888 8.4962 4.4894 11.8185 3.7953 9.2364 6.1909 11.7176 3.5945 11.2329 4.2754 7.7012 6.6858 11.8262 3.5156 5.6651 4.7986 11.2816 2.7387 11.0142 5.6906 10.4728 2.7112 12.2605 3.0892 3.6743 9.9388 4.6696 12.7279 3.7273 2 9.286 6.5561 7.3909 6.2412 8.4043 7.4218 7.0276 5.5964 7.8864 8.4598 7.2844 9.3428 8.8891 5.9536 6.9696 7.405 6.7829 6.7789 6.6385 9.1839 6.6308 6.45 6.8024 7.6053 6.0704 5.1967 5.1225 7.9518 8.8153 8.9678 6.7894 6.9112 7.7795 -1.9726 -1.9039 -1.1506 1.6997 -0.9295 -0.8206 0.5615 1.1114 -4.1301 -4.1021 0.4605 0.4952 0.9744 0.9952 -0.0677 -0.0053 0.9952 -0.6535 -0.5463 2.016 1.9952 1.9952 0.0934 0.4883 2.5298 2.4952 -1.2076 -1.0741 -0.8758 -0.5533 2.7612 2.502 0.8017 1.6999 -1.0031 -0.9294 -0.219 0.9353 3.4391 3.5367 -2.3818 -2.0842 -1.3434 -0.577 3.7797 3.5436 -2.283 -1.5925 0.151 1.2239 4.1095 4.0644 -0.8597 0.2125 3.4768 3.8086 5.1489 4.9691 2.614 3.0876 -3.1807 -2.5928 -1.7802 -0.3346 4.5081 5.2763 -2.3995 -1.3499 -1.5358 2.1517 -1.9944 4.6799 5.5087 -0.344 5.0523 0.4981 -2.7614 -2.7131 -1.3019 2.6403 -3.1952 -3.1778 -2.2336 3.4047 -4.6894 -5.5087 -5.4879 -3.3788 -2.2851 -2.8592 -2.2511 -0.682 -1.1804 2.3316 3.1162 -3.5339 -3.4887 -2.0084 -2.8112 -2.4588 3.8044 3.8786 3.005 -5.8642 -6.0167 -5.1532 -5.1146 -5.983 -5.8612 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 5 6 11 12 13 14 15 16 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 30 31 31 32 32 33 34 39 39 40 41 41 42 43 43 44 44 45 45 46 46 47 48 49 49 50 50 51 52 53 54 55 55 56 56 57 57 58 59 60 61 61 62 63 63 64 64 65 66 67 68 69 70 71 72 72 73 74 75 81 82 18 19 23 24 35 38 19 27 28 25 31 26 32 25 26 29 33 30 34 39 40 29 41 30 42 43 44 33 45 34 46 49 50 40 51 52 42 47 48 47 53 48 54 51 55 52 56 61 62 53 59 54 60 57 58 63 64 59 65 60 66 58 65 66 69 70 62 67 68 67 69 68 70 72 73 71 71 74 75 76 73 74 75 76 76 96 97 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5870 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 00000371E07C3C000000000000000000000018300001A3040810304081020408000000010000001A00000000000E14A09802020880000400880200D00800020000200000008801000088192036881010A2200025A0000E8807C8C8F08FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C77H22O10/c1-5-82-67(78)76-69(80)84-7-9-10(87-71(3,4)86-9)8-85-70(81)77(68(79)83-6-2)73-61-50-40-30-20-14-11-12-17-23-19-13(11)15-16(14)22-28-27-21(15)31-29(19)39-33(23)43-35-25(17)26-18(12)24(20)34(40)44-36(26)46-45(35)55-53(43)60-49(39)51-41(31)37(27)47-48-38(28)42(32(22)30)52(50)63(73)58(48)59-57(47)62(51)72(60,76)74(76)64(55)65(56(46)54(44)61)75(73,77)66(59)74/h9-10H,5-8H2,1-4H3/t9-,10-,72?,73?,74?,75?,76?,77?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RATPVBMJCDEBHJ-XXRWIOFVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 12.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1106.12129689 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C77H22O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1107.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C12C(=O)OCC3C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C%13=C%14C%15=C%16C%13=C%13C%11=C%11C4=C4C9=C5C5=C9C6=C6C%17=C%18C9=C9C%19=C%18C%18=C(C%15=C%15C%18=C%17C%17=C%18C%15=C%14C%14=C%12C%10=C8C1(C2%14%18)C7=C%176)C1=C%16C2=C%13C%11=C6C4=C5C9=C6C2=C1%19)C(=O)OCC)OC(O3)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C12C(=O)OC[C@H]3[C@H](COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C%13=C%14C%15=C%16C%13=C%13C%11=C%11C4=C4C9=C5C5=C9C6=C6C%17=C%18C9=C9C%19=C%18C%18=C(C%15=C%15C%18=C%17C%17=C%18C%15=C%14C%14=C%12C%10=C8C1(C2%14%18)C7=C%176)C1=C%16C2=C%13C%11=C6C4=C5C9=C6C2=C1%19)C(=O)OCC)OC(O3)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1106.12129689 87 8 2 6 0 0 0 0 1 -1