3264 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 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 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 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 22 22 24 24 24 25 26 26 26 9 21 23 25 21 25 6 9 10 15 7 11 27 8 14 28 12 16 29 13 30 12 31 32 13 33 34 35 36 37 38 17 39 40 41 42 43 18 19 18 44 45 20 22 46 23 47 24 23 48 49 50 51 26 52 53 54 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 5 6 9 10 15 3 1 6 5 7 11 27 3 1 7 6 8 14 28 3 1 8 7 12 16 29 3 1 9 1 5 13 30 3 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 10.382 3.732 12.0284 2.8718 9.1251 9.1251 8.2591 7.3931 10.0713 8.2591 10.0713 7.3931 10.655 8.2752 9.1251 6.4831 7.3771 6.475 5.5562 5.5396 11.3605 4.6084 4.6 11.6712 2.868 2 9.2151 8.9985 8.1292 9.4716 8.6576 7.8606 9.8203 10.6087 7.181 6.7825 11.1158 11.1158 8.4932 8.8843 9.7451 9.1251 8.5051 6.9798 7.7781 5.5682 5.542 4.075 12.2605 11.8638 11.0818 1.6921 1.4619 2.3079 1.5983 -2.7092 1.0603 -1.2059 0.3431 -0.6569 -1.1569 -0.6569 0.6478 0.8431 -0.9616 0.3431 -0.1569 -2.1984 1.3431 -1.1638 -2.7262 -2.2054 -0.5997 -2.7551 1.8046 -1.1276 -2.2126 2.7551 -2.2059 -2.7026 -1.5021 -1.5762 -0.2319 1.2502 1.318 1.318 -1.5286 -1.2709 0.9257 0.2354 -0.5716 0.2578 -2.7788 -2.0829 1.3431 1.9631 1.3431 -3.2021 -3.1991 0.0202 -3.3751 -0.8114 2.5625 3.3444 2.9477 -2.1644 -3.0105 -3.2407 3 3 3 3 3 8 8 8 8 8 8 5 6 7 8 9 16 16 18 19 20 22 15 27 28 29 30 18 19 20 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 573 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 0 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 00000371E07838000000000000000000000000000001800000003060C0000000000060C10000001A00000000000F14A09802320E80000400880220D208000208002020000888000608880C262284311A823A20A4C01108A80780C0F00FA000010000100000C00006000020000080000C000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (3-acetoxy-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 (3-acetyloxy-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 (3-acetyloxy-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 (3-acetyloxy-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 (3-acetoxy-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/C22H28O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VQHQLBARMFAKSV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 356.198759 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C22H28O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 356.45532 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 52.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 356.198759 26 5 0 5 0 0 0 0 1 1