22012 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 73 74 75 76 77 78 79 80 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 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 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 22 68 3 6 7 14 4 9 31 5 12 32 8 10 33 11 13 34 10 35 36 15 16 18 11 37 38 39 40 41 42 17 43 44 20 23 45 46 47 48 17 19 21 49 50 51 52 53 54 22 55 56 24 57 58 22 59 60 61 62 63 64 25 65 66 26 27 67 28 29 69 30 70 71 72 73 74 75 76 77 78 79 80 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 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 6 7 14 1 1 3 2 9 4 31 2 1 4 3 5 12 32 1 1 5 4 8 10 33 1 1 6 2 13 11 34 2 1 8 5 16 15 18 2 1 13 6 20 23 45 1 1 22 1 19 21 61 3 1 25 24 27 26 67 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 2.5357 7.9288 7.9288 7.0628 6.1968 8.875 7.0628 5.2868 8.875 6.1968 9.4586 7.0789 9.1857 7.9288 5.2787 4.3599 6.1808 5.2945 4.3433 10.1642 3.412 3.4037 8.5179 10.4749 11.4534 11.764 12.1212 12.7425 11.0962 13.0997 8.0188 7.8022 6.9329 9.7148 7.4613 6.6643 8.624 9.4124 5.9847 5.5862 9.9195 9.9195 7.2969 7.688 9.3783 8.5488 7.9288 7.3088 4.7681 3.97 6.1832 5.9145 5.2993 4.6745 3.946 4.7443 10.1848 10.778 3.2075 2.8004 3.402 8.9793 8.1038 8.0564 10.4543 9.8611 12.0601 2 12.1781 11.5949 12.3525 12.8704 13.3492 12.6147 11.5577 10.6821 10.6347 13.2276 13.7064 12.9719 -3.6598 -0.6074 -1.6074 -2.1074 -1.6074 -0.3027 -0.1074 -2.1143 -1.9122 -0.6074 -1.1074 -3.1489 0.6478 0.3926 -3.1559 -1.5502 -3.6767 -1.1143 -3.7056 0.854 -2.0781 -3.1631 1.3921 1.8046 2.0108 2.9613 1.2665 3.1675 3.7056 1.4727 -2.4527 -2.5267 -1.1824 -0.1708 0.3675 0.3675 -2.4791 -2.2214 -0.0248 -0.7151 -1.5222 -0.6927 -3.7293 -3.0334 1.2371 0.3926 1.0126 0.3926 -1.0835 -1.0682 -4.2967 -1.1191 -0.4943 -1.1095 -4.1816 -4.1785 0.2344 0.7667 -1.4929 -2.1795 -4.0131 1.8062 1.8536 0.9781 2.4242 1.8919 2.1386 -3.3477 2.4998 0.9388 0.6912 2.5608 3.2954 3.7742 4.1197 4.1671 3.2915 0.866 1.6006 2.0794 5 6 5 6 6 5 6 3 5 2 3 4 5 6 8 13 22 25 14 31 32 33 34 18 23 61 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F0782000000000000000000000000000000180000000306080000000000060800000001A00000800000F14A0800202000000020080022042000000000020000000080000000800100200010000400004C00008000380C0F00F8000000000000000C000040000200001000008000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23?,24+,25-,26+,27+,28+,29-/m1/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 KZJWDPNRJALLNS-BWRKXDIJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 9.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 414.386166 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C29H50O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 414.7067 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C)C(C)C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 20.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 414.386166 30 9 8 1 0 0 0 0 1 1