20242 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 8 8 8 8 8 8 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 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 22 22 23 24 24 26 26 26 27 28 29 29 29 30 30 30 11 23 21 27 25 28 23 27 28 8 11 12 17 9 13 31 10 16 32 14 18 33 15 34 14 35 36 15 37 38 39 40 41 42 19 43 44 45 46 47 20 21 20 48 49 22 24 25 50 26 25 51 52 53 54 29 30 55 56 57 58 59 60 1 1 1 1 1 1 2 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 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 8 11 12 17 3 1 8 7 9 13 31 3 1 9 8 10 16 32 3 1 10 9 14 18 33 3 1 11 1 15 7 34 2 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 9.5218 4.7153 2.8718 11.1681 2.9835 3.732 8.2649 8.2649 7.3989 6.5328 9.2111 7.3989 9.2111 6.5328 9.7947 7.4149 8.2649 5.6228 6.5169 5.6148 4.696 4.6794 10.5003 3.7481 3.7398 10.8109 3.859 2.868 3.8783 2 8.3548 8.1382 7.269 8.7736 7.7974 7.0003 8.9601 9.7485 6.3208 5.9222 10.2556 10.2556 7.633 8.0241 8.8849 8.2649 7.6449 6.1196 6.9178 4.6818 3.2148 11.4003 11.0035 10.2216 4.4982 3.8903 3.2584 1.6921 1.4619 2.3079 2.3271 1.1289 -1.9805 1.789 1.1623 -3.4838 1.0718 0.0718 -0.4282 0.0718 1.3766 1.5718 -0.2329 1.0718 0.5718 -1.4697 2.0718 -0.435 -1.9974 -1.4766 0.1291 -2.0263 2.5333 -0.3989 -1.4838 3.4838 1.6455 -2.9805 2.6453 -3.4772 -0.7734 -0.8475 0.4968 1.8159 2.0468 2.0468 -0.7998 -0.5421 1.6544 0.9642 0.1571 0.9866 -2.0501 -1.3542 2.0718 2.6918 2.0718 -2.4734 -2.4703 -2.6463 -0.0827 3.2912 4.0732 3.6764 2.6334 3.2652 2.6572 -2.939 -3.7851 -4.0153 3 3 3 3 5 8 8 8 8 8 8 7 8 9 10 11 18 18 20 21 22 24 17 31 32 33 1 20 21 22 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 704 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 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 00000371E07838000000000000000000000000000001800000003060C0000000000060C10000001A00000000000F14A09802320E80000400880220D208000208002020000088000608880C272284311A823A20A5C01508A80780E0FC0FA000010800180000C00006100030000080000C000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [(17S)-1,3-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid [(17S)-1,3-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [(17S)-1,3-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [(17S)-1,3-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid [(17S)-1,3-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C24H30O6/c1-13(25)28-17-11-16-5-6-18-19(23(16)21(12-17)29-14(2)26)9-10-24(4)20(18)7-8-22(24)30-15(3)27/h11-12,18-20,22H,5-10H2,1-4H3/t18?,19?,20?,22-,24?/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JKQRXDHERZANNJ-GAWOJFTKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 414.204239 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C24H30O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 414.4914 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=CC(=C34)OC(=O)C)OC(=O)C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)O[C@H]1CCC2C1(CCC3C2CCC4=CC(=CC(=C34)OC(=O)C)OC(=O)C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 78.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 414.204239 30 5 1 4 0 0 0 0 1 1