136297 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 8 8 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 10 50 21 51 4 5 11 22 6 12 23 8 10 17 7 9 24 14 16 18 9 25 26 27 28 13 29 13 30 31 15 32 33 34 35 15 20 36 37 19 38 39 40 41 42 43 44 45 21 46 47 21 48 49 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 11 22 1 1 4 3 6 12 23 1 1 5 3 10 8 17 2 1 6 4 7 9 24 1 1 7 6 16 14 18 2 1 10 1 13 5 29 2 1 21 2 19 20 49 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 9.1857 2.5357 7.9288 7.0628 7.9288 6.1968 5.2868 7.0628 6.1968 8.875 8.875 7.0789 9.4586 5.2787 6.1808 4.3599 7.9288 5.2945 3.412 4.3433 3.4037 8.0188 7.8022 6.9329 7.4613 6.6643 5.9847 5.5862 9.4875 8.624 9.4124 7.2969 7.688 9.9195 9.9195 5.7835 6.5818 4.7681 3.97 8.5488 7.9288 7.3088 5.9145 5.2993 4.6745 3.2075 2.8004 4.3457 2.8686 9.7924 2 2.1128 -2.1948 -0.1425 -0.6425 0.8575 -0.1425 -0.6493 1.3575 0.8575 1.1623 -0.4472 -1.684 0.3575 -1.6909 -2.2117 -0.0852 1.8575 0.3507 -0.6132 -2.2406 -1.6981 -0.9877 -1.0618 0.2825 1.8325 1.8325 1.4401 0.7499 1.2585 -1.0141 -0.7564 -2.2644 -1.5685 -0.0572 0.7723 -2.6877 -2.6846 0.3814 0.3968 1.8575 2.4775 1.8575 0.3459 0.9706 0.3554 -0.0279 -0.7146 -2.8606 -1.385 2.2406 -1.8827 6 5 5 6 5 5 5 3 4 5 6 7 10 21 22 23 17 24 18 1 2 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0783000000000000000000000000000000180000000306080000000000060C00000001A00000800000F14A0800202000000020080022042000000000020000000080000000800140200010000500004800008100380C0F00F8000000000000000800004000020000080000C000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 BTTWKVFKBPAFDK-LOVVWNRFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 3.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 290.22458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C19H30O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 290.4403 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC12CCC3C(C1CCC2O)CCC4=CC(CCC34C)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@]34C)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 290.22458 21 7 7 0 0 0 0 0 1 1