71960 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 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 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 28 23 67 24 10 25 26 6 9 10 30 7 13 31 8 15 32 12 14 20 11 17 21 12 33 16 19 34 35 36 16 37 38 18 24 39 18 40 41 42 43 22 44 45 46 47 23 48 49 50 51 52 53 54 55 23 56 57 27 58 59 60 61 62 63 64 65 66 29 68 69 70 71 72 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 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 6 9 10 30 1 1 6 5 13 7 31 2 1 7 6 8 15 32 1 1 8 7 14 12 20 2 1 9 5 17 11 21 2 1 10 4 5 12 33 1 1 11 9 16 19 34 1 1 14 8 24 18 39 2 1 22 1 17 23 56 1 1 23 2 19 22 57 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 3.7319 3.7158 9.6979 6.5108 7.3768 8.2429 9.1089 9.1089 6.4668 7.3768 6.4588 8.2429 8.2589 10.0551 10.0551 7.3609 5.54 10.6387 5.5234 9.1089 6.4746 4.5921 4.5838 10.3658 6.5108 5.6448 11.3443 2.8602 2 8.113 8.9822 9.1988 7.3768 6.4621 8.6414 7.8443 8.477 8.8681 10.6676 9.8041 10.5925 6.9636 7.7619 5.9482 5.1501 11.0996 11.0996 5.1261 5.9243 9.7289 9.1089 8.4889 7.0945 6.4793 5.8546 4.0522 4.5826 7.1308 6.5108 5.8908 5.3348 5.1079 5.9548 11.4721 11.951 11.2164 3.7134 2.4562 3.2532 2.3162 1.4667 1.6838 -0.1243 -2.216 2.8359 1.3364 -0.1636 -0.6636 -0.1636 0.8364 -0.6705 0.8364 -1.7121 1.3364 -1.7051 1.1411 -0.4683 -2.2329 -0.1064 0.3364 -2.2618 1.8364 0.3295 -0.6343 -1.7193 2.0916 2.3364 0.8364 2.2979 -0.6143 -0.1043 0.2614 -1.0829 -1.0088 1.4564 -2.562 1.8113 1.8113 -2.2855 -1.5896 1.2373 -1.0352 -0.7776 -2.7088 -2.7058 0.3603 0.3757 -0.0783 0.7511 -2.7378 -2.7347 1.8364 2.4564 1.8364 0.3247 0.9495 0.3343 -0.9391 -2.3393 2.3364 2.9564 2.3364 1.3733 0.5264 0.2994 1.6912 2.4257 2.9045 -2.8359 -1.0846 -1.0938 0.429 0.2119 -0.6376 6 5 6 5 5 6 6 5 5 6 5 6 7 8 9 10 11 14 22 23 30 31 32 20 21 4 34 24 1 2 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 636 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07A30000000000000000000000000000001800000003060C0000000000060C00000001E00000800000F3CE1800602000300060008008010000000000000000000000108000001101200800006400004000003000198D9F39F8000000000000000D000068000248001000008000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NCGLTZSBTFVVAW-KNXRZYMVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 405.324294 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C25H43NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 405.61382 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC1CC2(C(CCC3C2C(CC4(C3CCC4C(=O)C)C)N(C)C)CC1O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCO[C@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@@H]4C(=O)C)C)N(C)C)C[C@@H]1O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 49.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 405.324294 29 10 10 0 0 0 0 0 1 3