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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 2 1 1 1 7 8 9 12 22 1 1 8 7 14 16 25 1 1 9 7 10 23 41 1 1 10 9 11 17 42 1 1 11 10 13 19 28 1 1 15 14 18 29 30 1 1 18 15 21 27 51 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 81 82 83 4.9186 5.7211 11.1246 3.9891 2.4038 9.2936 6.6507 7.5167 5.7847 4.8746 4.8666 6.6667 5.7687 7.5167 8.4106 8.4106 3.9478 9.3167 3.9312 2.9999 9.3167 7.2935 5.7847 2.9916 7.8588 6.6507 10.2605 4.8589 7.5408 8.3856 2 2.51 10.2605 9.3167 11.2605 10.7572 3.8769 3.0787 9.3052 2.8972 6.5208 4.891 6.8848 7.2759 5.3714 6.1697 8.006 8.8043 4.356 3.5579 10.0512 3.5339 4.3322 9.5258 9.9276 6.8185 7.692 7.7684 2.3816 2.778 7.2762 8.0709 8.4414 6.6507 7.8466 7.0015 7.2349 7.8428 2.0072 1.38 1.9928 3.0505 2.2062 1.9695 11.2581 11.8805 11.2629 10.219 11.0651 11.2953 4.3344 2.9544 2.6406 1.0298 -3.5253 2.6742 -3.5119 -3.8361 4.706 -0.9702 -0.4702 -0.4702 -0.977 -2.0186 -2.0117 -2.5394 0.5298 1.0645 -1.0048 -0.413 0.5506 -2.5684 -0.9409 -0.491 -1.7362 0.5298 -2.0259 -1.4098 1.0298 1.0859 -3.0186 1.5578 2.1492 -0.9293 -0.0691 2.1709 2.7061 1.082 0.2179 -4.5056 -3.0982 3.706 -4.706 -0.0452 -0.1272 -2.5921 -1.8962 -3.0154 -3.0123 -1.4746 -1.4839 0.0537 0.0691 0.1228 -3.0443 -3.0412 -1.0747 -0.3849 -2.1348 -2.2112 -1.3377 -1.9151 -2.6079 -1.622 -1.9924 -1.1977 1.6498 2.0971 1.8636 1.0185 2.4488 -0.3094 -0.9222 -1.5493 0.2346 0.4713 -0.3729 0.462 1.0796 1.702 -0.09 -0.3202 0.5258 -4.924 -2.4907 -5.2704 8 8 8 8 5 6 6 6 6 6 5 8 4 4 5 5 7 8 9 10 11 15 18 37 37 38 38 40 22 25 41 42 28 29 51 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F30000000000000000000000000000001600000003060C1020000000000C18000001E00000000000F04C182042F90170C1000B806B177740020802D3112A009480118304880C8120088001400000887028801AB188BC0AF80000000000000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[1-imidazolyl(oxo)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>S</I>,12<I>a</I><I>S</I>,14<I>b</I><I>S</I>)-8<I>a</I>-(imidazole-1-carbonyl)-4,4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-heptamethyl-3,13-dioxo-4<I>a</I>,5,6,6<I>a</I>,7,8,9,10,12,12<I>a</I>-decahydropicene-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-imidazol-1-ylcarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-bis(oxidanylidene)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-3,13-diketo-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H43N3O3/c1-29(2)10-12-34(28(40)37-15-14-36-20-37)13-11-33(7)26(22(34)18-29)23(38)16-25-31(5)17-21(19-35)27(39)30(3,4)24(31)8-9-32(25,33)6/h14-17,20,22,24,26H,8-13,18H2,1-7H3/t22-,24-,26-,31-,32+,33+,34-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ITFBYYCNYVFPKD-FMIDTUQUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 541.33044224 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H43N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 541.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)N6C=CN=C6)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)N6C=CN=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 541.33044224 40 7 7 0 0 0 0 0 1 2