6857457 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 2 3 9 19 4 10 20 5 6 21 8 11 15 7 14 22 8 23 24 12 16 25 26 27 12 28 29 13 30 31 13 32 33 34 35 36 37 17 38 39 40 41 42 18 43 44 18 45 46 47 48 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 2 3 9 19 1 1 2 1 4 10 20 1 1 3 1 5 6 21 1 1 4 2 11 8 15 2 1 5 3 14 7 22 2 1 7 5 16 12 25 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 5.6591 6.5251 4.7931 6.5251 3.8831 4.7931 3.8751 5.6591 5.6752 7.4714 7.4714 4.7771 8.055 2.9562 6.5251 2.9396 2.0084 2 6.3985 6.6151 5.5292 3.8995 4.581 4.1825 3.8783 6.0576 5.2606 5.8932 6.2843 7.2203 8.0087 8.0087 7.2203 4.3798 5.1781 8.5158 8.5158 3.3645 2.5663 7.1451 6.5251 5.9051 2.5423 3.3406 1.8038 1.3967 1.39 1.7864 -0.4509 0.0491 0.0491 1.0491 -0.4578 1.0491 -1.4994 1.5491 -1.4924 -0.2556 1.3538 -2.0202 0.5491 0.1063 2.0491 -2.0491 -0.4216 -1.5066 -0.8702 -0.7961 0.4741 0.3921 1.6317 0.9414 -2.3494 2.024 2.024 -2.0728 -1.3769 -0.8226 -0.5649 1.663 1.9207 -2.4962 -2.4931 0.1344 0.9638 0.573 0.5884 2.0491 2.6691 2.0491 -2.5251 -2.522 0.1637 -0.523 -1.3958 -2.0886 5 6 6 5 5 5 1 2 3 4 5 7 19 20 21 15 22 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07800000000000000000000000000000001800000003060C0000000000060C00000001800000000000F008000000200000000000000000000000000000000000000000000000000020000000000000000000000010080C00F80000000000000008000040000200000000008000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (5S,8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (5S,8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (5S,8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (5S,8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (5S,8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14-,15+,16+,17-,18-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GRXPVLPQNMUNNX-ARAZSQDJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 7.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 246.234751 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H30 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 246.4308 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC12CCCC1C3CCC4CCCCC4C3CC2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@@]12CCC[C@H]1[C@@H]3CC[C@@H]4CCCC[C@@H]4[C@H]3CC2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 246.234751 18 6 6 0 0 0 0 0 1 1