39765 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 35 35 35 36 36 36 37 37 38 39 39 39 40 40 40 13 34 25 38 34 38 12 26 27 28 23 32 33 8 9 14 41 13 16 21 10 18 42 11 17 43 15 20 24 13 14 44 45 46 47 19 22 48 17 49 50 51 52 19 53 54 55 56 23 57 58 59 60 61 25 62 63 25 64 65 66 67 68 30 71 72 29 69 70 73 74 75 31 78 79 31 76 77 80 81 35 84 85 36 82 83 39 37 86 87 37 88 89 90 91 40 92 93 94 95 96 97 1 1 1 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 14 9 41 2 1 8 7 13 16 21 1 1 9 7 10 18 42 1 1 10 9 11 17 43 1 1 11 10 20 15 24 2 1 12 5 14 13 44 2 1 13 1 12 8 45 2 1 15 11 19 22 48 1 1 23 6 20 25 64 1 1 25 2 22 23 68 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 10.3658 3.7158 8.7194 4.5761 11.6387 3.7319 9.1089 9.1089 8.2429 7.3768 6.4668 10.6387 10.0551 10.0551 6.4588 8.2429 7.3768 8.2589 7.3609 5.54 9.1089 5.5234 4.5921 6.4746 4.5838 12.5047 11.6387 11.1387 12.5047 13.3708 13.3708 3.7435 2.8602 9.6979 2.8833 2 2.0116 3.712 10.0086 2.844 9.1988 8.9822 8.113 11.0249 10.6676 9.8041 10.5925 6.4621 8.6414 7.8443 7.1648 6.7663 8.477 8.8681 6.9636 7.7619 5.9482 5.1501 9.7289 9.1089 8.4889 5.1261 5.9243 4.0522 7.0945 6.4793 5.8546 4.5826 11.4267 11.0281 12.1062 12.9033 10.6018 10.8287 11.6757 13.5828 13.9814 12.9033 12.1062 13.9814 13.5828 2.4562 3.2532 4.3528 3.9623 3.2873 2.4903 1.3907 1.7812 1.8063 1.3998 10.5979 10.2012 9.4193 2.5361 2.3059 3.1519 2.058 -2.2495 2.5961 -3.7529 0.3028 -0.1579 -0.1972 0.8028 -0.6972 -0.1972 -0.7041 0.3028 1.1075 -0.5019 -1.7456 1.3028 0.8028 -1.7387 -2.2665 -0.14 1.8028 -2.2954 -0.6679 0.2959 -1.7529 -0.1972 1.3028 -0.5632 1.8028 0.3028 1.3028 0.842 -0.6479 2.8024 1.352 -0.1379 0.862 -3.2495 3.7529 -3.7462 -1.0424 -1.1165 0.2278 -0.4544 1.2037 -1.0688 -0.8112 -2.5956 1.7777 1.7777 1.3854 0.6951 -2.3191 -1.6232 -2.7424 -2.7394 0.3267 0.3421 1.8028 2.4228 1.8028 -2.7714 -2.7683 -0.9727 0.2911 0.9159 0.3007 -2.3729 1.8854 1.1951 -0.6722 -0.6722 -0.2532 -1.1002 -0.8732 -0.2798 0.4105 2.2777 2.2777 1.1951 1.8854 -1.1182 -1.1274 0.7273 1.4221 1.8223 1.8315 -0.0232 -0.718 1.447 0.7614 3.5603 4.3422 3.9455 -3.2081 -4.0541 -4.2843 6 5 5 6 5 6 5 6 5 6 7 8 9 10 11 12 13 15 23 25 41 21 42 43 24 44 1 48 6 2 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 958 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07F38000000000000000000000000000001800000003C78C1020000000060C00000001E00000000000F3CE1800602080300040008000090080000000000000000000008000002000200800007000004000090000190D0F20F8000000000000000D000068000202000A0000C080000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methyl-1-piperidin-1-iumyl)-2-(1-piperidinyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 BGSZAXLLHYERSY-XQIGCQGXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 6.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 557.431833 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C34H57N2O4+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 557.82738 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 55.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 557.431833 40 10 10 0 0 0 0 0 1 1