54674267 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 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 49 2 50 2 53 2 54 2 55 2 58 2 59 2 60 2 62 2 63 2 64 2 66 2 67 2 68 2 69 2 70 2 71 2 72 2 73 2 74 2 75 2 76 2 77 2 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 23 23 24 24 24 25 26 26 26 28 28 28 29 29 30 30 30 31 31 31 32 33 34 34 34 35 35 35 37 37 37 22 27 37 27 32 36 7 8 11 21 12 15 24 9 22 38 10 16 39 13 18 27 13 40 41 14 25 42 43 17 28 29 20 44 45 19 46 47 20 26 48 23 49 50 23 30 31 51 52 53 54 55 25 56 57 58 59 60 61 32 34 35 62 63 64 33 65 66 67 68 69 70 71 33 36 72 73 74 75 76 77 78 79 80 2 1 1 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 8 11 21 1 1 7 6 12 15 24 1 1 8 6 9 22 38 1 1 9 8 10 16 39 1 1 10 9 13 18 27 1 1 14 12 17 28 29 1 1 17 14 20 26 48 1 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 7.3711 10.9147 11.907 2.8441 2 8.2372 7.3711 8.2372 9.1311 10.0372 9.1311 6.5051 10.0372 5.5951 7.3872 9.106 5.5871 10.9809 10.0372 6.4891 8.4109 7.3711 10.9809 6.5051 6.5051 4.6516 10.907 5.429 4.6683 10.8973 9.5272 3.712 3.7204 3.8881 5.155 2.8602 11.7846 8.2306 9.8606 8.7265 9.5247 10.2462 10.648 7.6052 7.9963 8.8835 8.4978 5.5903 11.5191 11.2889 6.0918 6.8901 8.5186 8.9934 7.8002 11.5918 11.19 6.1065 6.8151 6.1951 5.9682 5.3261 4.8481 6.0404 4.6802 11.4307 11.4378 10.5812 9.211 8.9939 9.8309 3.4147 3.4877 4.2885 5.467 5.6907 4.847 11.4787 12.3239 12.0904 1.9617 -1.0108 -0.0031 -2.5906 0.011 -0.5383 -1.0383 0.4617 0.9964 0.4825 -1.073 -0.5383 -0.5591 -1.0451 -2.0798 2.0811 -2.0867 1.0178 2.638 -2.6075 -1.5231 0.9617 2.1028 -1.5383 0.4617 -2.6365 -0.0108 -0.059 -0.4811 3.148 3.4982 -2.094 -1.009 -3.2822 -3.5006 -0.499 -1.5041 1.3117 1.4327 -1.5427 -1.552 -1.1428 -0.453 -2.6602 -1.9643 2.6598 1.9609 -2.9367 1.3257 0.4796 -3.0835 -3.0804 -2.1337 -1.7351 -1.6308 1.9967 2.6864 -2.0132 -2.0752 -1.0013 0.7717 0.5524 0.1575 0.0439 0.1388 3.4642 2.8442 3.6813 4.0315 3.182 4.0387 -3.6826 -2.8088 -3.7556 -4.0363 -3.1885 -4.0387 -2.0434 -1.8099 -0.9648 6 5 5 5 5 5 6 6 7 8 9 10 14 17 21 24 38 39 27 28 48 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E38000000000000000000000000000000000000003060C1020000000000C00000001E00000000000F048180020208000004009806A0D2080020000020000000080100004800801200000000000004800008018B88CEF0AF80000000000000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-4,4-dideuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydro-1H-picene-4a-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-4,4-dideuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydro-1H-picene-4a-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>R</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-cyano-4,4-dideuterio-10,14-dioxo-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptakis(trideuteriomethyl)-3,5,6,7,8,8<I>a</I>,14<I>a</I>,14<I>b</I>-octahydro-1<I>H</I>-picene-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-4,4-dideuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydro-1H-picene-4a-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-4,4-dideuterio-10,14-bis(oxidanylidene)-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydro-1H-picene-4a-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-4,4-dideuterio-10,14-diketo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydro-1H-picene-4a-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,13D2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WPTTVJLTNAWYAO-XZBYFRNTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.46357401 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H43NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C1(CC(C[C@@H]2[C@]1(CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C([2H])([2H])[2H])C([2H])([2H])[2H])C#N)C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)OC)(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 84.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.46357401 37 7 7 0 0 0 0 23 1 -1