16149222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 32 33 34 35 35 36 36 37 38 39 39 40 40 41 41 42 42 43 43 44 44 45 46 47 48 49 50 51 52 53 53 54 54 55 56 57 57 58 58 59 60 61 62 63 64 65 67 67 68 69 69 69 70 70 70 71 71 74 74 74 75 75 75 72 74 73 75 72 73 7 9 67 76 8 10 68 77 8 11 12 13 15 14 16 17 19 18 20 18 21 17 22 19 25 20 26 23 24 27 28 29 32 30 31 31 33 32 34 29 35 30 36 33 37 34 38 39 40 43 44 41 42 37 45 38 46 47 48 45 50 46 49 47 51 48 52 49 51 50 52 53 54 55 56 57 58 59 60 55 62 56 61 63 64 59 61 60 62 63 64 66 65 65 66 66 68 69 70 71 78 79 71 80 81 72 73 82 83 84 85 86 87 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 7 9 67 76 3 1 6 8 10 68 77 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 6.3814 4.9818 8.0149 6.0344 8.2922 5.6879 7.3114 6.6879 8.9006 5.0644 7.0889 6.9126 8.6811 5.2869 8.8709 4.0739 6.1879 7.798 7.9585 6.36 9.553 4.5344 6.0941 8.1634 9.6746 3.3049 7.8886 6.5302 9.9408 3.5367 5.0321 9.4906 6.9502 7.4892 9.6813 3.5452 8.7243 4.7613 10.8603 2.9512 6.6165 8.3476 4.8555 9.7764 9.8044 2.6197 7.6109 7.5578 3.3556 11.1046 5.6139 9.3003 9.488 2.0516 7.506 6.1341 3.7044 10.5315 5.6725 9.642 2 11.0795 6.5782 9.0716 5.5951 4.5719 7.6139 6.6567 7.636 6.0954 6.6994 7.0319 5.9052 5.3984 4.1877 8.5642 5.3525 7.779 8.251 5.6236 5.6457 5.5122 4.789 5.2846 3.8109 3.6953 4.5644 -2.0682 -0.5893 -1.4922 -1.9649 0.2233 0.9985 0.2167 0.9985 0.9926 0.2167 -0.7583 1.9532 1.9485 -0.7583 -0.9627 0.539 -1.1921 2.3752 -1.3317 2.7775 1.4797 -1.4784 -2.2295 3.3052 -0.3847 -0.1636 -2.371 3.7621 0.5688 -1.1791 -2.333 2.4525 -2.8229 4.0427 -2.5747 0.8698 -3.007 1.3275 0.8973 -2.019 -3.8018 4.5352 -3.352 3.3999 -1.5301 0.3741 -4.0994 5.139 -2.9596 1.8426 -4.055 4.2675 -4.4802 -0.4834 -5.1376 4.79 -3.9323 2.6718 -5.0968 5.1884 -1.5108 -0.0846 -5.615 5.988 -5.988 -5.746 0.9564 1.2413 -0.0362 0.4224 -0.3655 -1.3086 -0.9732 -1.8846 -1.197 -0.3339 1.52 -0.6395 0.0427 0.8247 -0.0044 -1.2751 -1.7708 -2.4941 -0.7046 -1.5738 -1.6894 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 8 8 8 8 8 8 8 8 8 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 32 33 34 35 35 36 36 37 38 39 39 40 40 41 41 42 42 43 43 44 44 45 46 47 48 49 50 51 52 53 53 54 54 55 56 57 57 58 58 59 60 61 62 63 64 65 9 10 8 11 12 13 15 14 16 17 19 18 20 18 21 17 22 19 25 20 26 23 24 27 28 29 32 30 31 31 33 32 34 29 35 30 36 33 37 34 38 39 40 43 44 41 42 37 45 38 46 47 48 45 50 46 49 47 51 48 52 49 51 50 52 53 54 55 56 57 58 59 60 55 62 56 61 63 64 59 61 60 62 63 64 66 65 65 66 66 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5260 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07C3800000000000000000000000000000102040810306081020408000040014000001A00000000000F008098020208C0000400880200D0080002000020000000880100008808203688101080200025A00008880788C8F08FC0000200001000008000040000200000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C71H12O4/c1-74-69(72)71(70(73)75-2)3-5-6(4-71)8-10-9-7(5)11-15-20-14(10)22-18-12(8)16-19-13(9)21-17(11)25-31-23(15)33-28(20)38-30(22)40-36-26(18)32-24(16)34-27(19)37-29(21)39-35(25)45-41(31)51-43(33)53-48(38)50(40)58-56-46(36)42(32)52-44(34)54-47(37)49(39)57-55(45)63-59(51)61(53)66(58)68-64(56)60(52)62(54)65(57)67(63)68/h7-8H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YUSHRKHFRVLGFR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 16.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 928.07355886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C71H12O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 928.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1(CC2=C(C1)C3C4=C5C2C6=C7C8=C4C9=C1C3=C2C3=C5C4=C6C5=C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C(=C1C%16=C2C%14=C3C%12=C4%10)C1=C2C3=C4C%10=C%12C(=C6C6=C%11C%11=C%13C%15=C%13C%17=C2C2=C4C%12=C6C%11=C%132)C5=C7C%10=C8C3=C91)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1(CC2=C(C1)C3C4=C5C2C6=C7C8=C4C9=C1C3=C2C3=C5C4=C6C5=C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C(=C1C%16=C2C%14=C3C%12=C4%10)C1=C2C3=C4C%10=C%12C(=C6C6=C%11C%11=C%13C%15=C%13C%17=C2C2=C4C%12=C6C%11=C%132)C5=C7C%10=C8C3=C91)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 928.07355886 75 2 0 2 0 0 0 0 1 -1