54674426 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 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 5.3309 6.1334 4.7645 11.5369 9.7059 7.063 7.929 6.197 5.287 5.2789 7.079 7.929 6.181 8.823 8.823 4.3601 9.729 4.3435 3.4122 9.729 7.829 6.197 3.4039 8.795 7.063 10.6728 5.2712 8.052 8.7979 2.5405 2.9223 10.6728 9.729 11.6138 11.1695 9.7174 6.1256 6.9331 5.3033 7.2971 7.6882 5.7837 6.582 8.4184 9.2166 4.0605 4.6804 10.4635 3.8078 4.6556 9.9381 10.3399 8.304 7.7215 8.2276 2.7938 3.1903 9.4055 9.105 8.4848 7.063 7.574 8.1549 7.6571 8.255 2 2.5333 2.2367 2.6185 3.4628 2.3023 12.1972 11.404 11.8236 11.4774 10.6313 11.7895 5.5057 6.1209 6.7456 0.9394 -3.6156 -3.9711 2.5838 4.6156 -1.0606 -0.5606 -0.5606 -1.0674 -2.109 -2.1021 0.4394 -2.6298 0.9741 -1.0952 -0.5033 0.4603 -2.6587 -1.0313 -0.5814 -1.7033 0.4394 -2.1162 -0.0605 0.9394 0.9955 -3.109 1.611 2.0588 -1.5212 -0.1595 2.0805 2.6157 1.3339 0.1276 3.6157 -4.6156 -0.1356 -0.2176 -2.6825 -1.9866 -3.1058 -3.1027 -1.565 -1.5742 0.0395 0.0275 0.0324 -2.9708 -3.1945 -1.1651 -0.4753 -2.1019 -2.3139 -1.2284 -2.0054 -2.6983 0.0473 -0.5973 0.4765 1.5594 2.0058 2.2224 1.1331 2.3584 -1.825 -2.1411 -0.9807 0.381 0.1443 -0.1523 1.5437 1.9173 0.7505 -0.4106 -0.1804 0.1252 -4.6108 -5.2356 -4.6204 5 6 6 6 6 6 5 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-1,1,4,4-tetradeuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,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-1,1,4,4-tetradeuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydropicene-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-1,1,4,4-tetradeuterio-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>-octahydropicene-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-1,1,4,4-tetradeuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydropicene-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-1,1,4,4-tetradeuterio-10,14-bis(oxidanylidene)-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,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-1,1,4,4-tetradeuterio-10,14-diketo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydropicene-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/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,13D2,17D2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WPTTVJLTNAWYAO-SPUZCYFOSA-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 2021.05.07 530.47612750 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H43NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 530.8 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)([2H])[2H])(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 2021.05.07 530.47612750 37 7 7 0 0 0 0 25 1 -1