54674732 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 46 2 47 2 53 2 54 2 55 2 56 2 57 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 78 2 79 2 80 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 11.7692 10.9147 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 10.5271 9.5272 3.712 3.7204 3.8881 5.155 2.8602 12.639 8.2306 9.8606 8.7265 9.5247 10.2462 10.648 7.6052 7.9963 8.7857 8.4861 5.5903 11.19 11.5918 6.0918 6.8901 8.5186 8.9934 7.8002 11.6009 11.2889 6.1065 6.8151 6.1951 5.9682 5.3261 4.8481 6.0404 4.6802 10.9974 10.4124 11.0676 9.0477 8.9939 9.6278 3.4147 3.4877 4.2885 5.467 5.6907 4.847 13.1783 12.9449 12.3332 1.9215 0.4557 -1.0509 -2.6308 -0.0292 -0.5785 -1.0785 0.4215 0.9562 0.4423 -1.1131 -0.5785 -0.5993 -1.0853 -2.12 2.0409 -2.1269 0.9776 2.5978 -2.6477 -1.5633 0.9215 2.0626 -1.5785 0.4215 -2.6766 -0.051 -0.0992 -0.5212 3.4696 3.458 -2.1342 -1.0492 -3.3224 -3.5407 -0.5392 -0.0376 1.2715 1.3925 -1.5829 -1.5922 -1.183 -0.4932 -2.7004 -2.0045 2.5718 2.0289 -2.9769 0.3939 1.0837 -3.1237 -3.1206 -2.1738 -1.7753 -1.671 2.065 2.6007 -2.0534 -2.1154 -1.0415 0.7315 0.5122 0.1173 0.0037 0.0986 3.8736 4.0788 3.1658 3.851 3.1418 4.0698 -3.7227 -2.8489 -3.7958 -4.0765 -3.2287 -4.0788 -0.3435 0.5017 -0.5769 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 trideuteriomethyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,3,3-tetradeuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-4,5,6,7,8,8a,14a,14b-octahydropicene-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-1,1,3,3-tetradeuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-4,5,6,7,8,8a,14a,14b-octahydropicene-4a-carboxylic acid trideuteriomethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 trideuteriomethyl (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-1,1,3,3-tetradeuterio-10,14-dioxo-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptakis(trideuteriomethyl)-4,5,6,7,8,8<I>a</I>,14<I>a</I>,14<I>b</I>-octahydropicene-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 trideuteriomethyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,3,3-tetradeuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-4,5,6,7,8,8a,14a,14b-octahydropicene-4a-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 trideuteriomethyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,3,3-tetradeuterio-10,14-bis(oxidanylidene)-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-4,5,6,7,8,8a,14a,14b-octahydropicene-4a-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,3,3-tetradeuterio-10,14-diketo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-4,5,6,7,8,8a,14a,14b-octahydropicene-4a-carboxylic acid trideuteriomethyl 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/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,11D2,17D2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WPTTVJLTNAWYAO-LQIYPRPTSA-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 2021.05.07 533.49495774 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H43NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.9 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(C[C@@]2(CC[C@@]3([C@@H]([C@@H]2C(C1(C([2H])([2H])[2H])C([2H])([2H])[2H])([2H])[2H])C(=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([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 2021.05.07 533.49495774 37 7 7 0 0 0 0 28 1 -1