44246750 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 8 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 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 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 24 24 25 25 25 26 26 26 26 27 27 27 20 50 28 61 29 62 28 29 9 13 17 8 10 12 15 9 16 30 11 31 13 32 33 14 34 35 14 18 36 37 19 38 39 40 41 42 43 22 44 45 20 46 21 47 21 48 23 49 24 25 51 52 53 54 55 56 27 28 57 58 29 59 60 1 1 1 1 1 1 2 2 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 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 10 12 15 1 1 8 7 9 16 30 3 1 9 6 8 11 31 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 7.6724 2.3491 6.6792 3.2151 5.8132 3.7057 5.3961 5.8739 5.1373 4.1245 7.1706 6.6172 3.3473 7.4462 5.655 6.3739 3.161 6.6738 8.3894 7.6065 8.47 2.1624 1.6178 0.6192 2.0718 4.0812 4.9472 3.2151 5.8132 5.3565 4.9173 4.509 3.6835 7.1756 7.7849 3.0096 2.7949 6.2538 5.8154 5.0561 5.837 6.6839 6.9109 3.0216 3.7318 6.1558 8.8993 9.0283 1.881 8.2286 0.6516 0 0.5867 1.5194 2.3532 2.6242 4.4797 3.6826 4.5486 5.3457 1.8122 7.2162 5.0367 1 1.5 2.5 0 9.1723 8.4041 10.3526 9.37 7.6094 9.0589 7.5384 8.2388 8.0976 7.4381 11.2186 10.011 6.4983 7.6555 6.0345 6.617 9.9587 10.7973 10.745 11.6883 1 1.5 1.5 1 10.6942 10.191 7.1231 7.1736 9.6788 9.1426 7.7188 8.5202 7.5986 6.8393 7.2777 11.5286 11.7556 10.9086 10.6151 10.2533 6.1576 8.0081 6.3473 9.4062 4.7627 10.1258 10.7125 11.3641 11.9698 12.2408 11.4069 0.5251 0.5251 1.975 1.975 1.31 1.19 5 3 6 8 8 8 8 8 8 7 8 9 12 12 14 18 19 20 15 16 31 14 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A38000000000000000000000000000000000000003C6080000000160000C10000001E00000800000F2CC19804320E83000200880220D208008200002020000888010E088808263282911384700024C011889807D3C0F00FA000010000100000D000068000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;succinic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 butanedioic acid;(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 butanedioic acid;(1<I>R</I>,9<I>R</I>)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5-trien-4-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 butanedioic acid;(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 butanedioic acid;(1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;succinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H27NO.C4H6O4/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;5-3(6)1-2-4(7)8/h5-7,12,14,18,21H,8-11H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/t14?,18-,19-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KFPNZIZLGZZGHO-FHCCZTKJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.23587315 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H33NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.C(CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O.C(CC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.23587315 29 3 2 1 0 0 0 0 2 -1