170366 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 81 35 35 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 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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 30 31 31 31 32 32 32 33 33 33 17 21 24 29 29 6 10 11 19 7 14 34 8 15 35 9 13 36 12 18 22 16 20 37 13 38 39 17 21 40 41 42 16 43 44 17 45 46 47 48 49 23 50 51 52 53 54 25 26 55 24 56 57 58 59 24 60 61 62 27 63 64 65 66 67 28 68 69 30 70 71 31 32 33 72 73 74 75 76 77 78 79 80 81 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 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 5 6 10 11 19 1 1 6 5 14 7 34 2 1 7 6 8 15 35 1 1 8 7 9 13 36 1 1 9 8 18 12 22 2 1 10 5 20 16 37 2 1 12 9 17 21 40 3 1 17 1 12 15 49 1 1 20 10 25 26 55 1 1 21 2 12 24 56 1 1 24 3 21 23 62 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 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 81 7.381 5.5435 3.732 2.8718 9.1251 9.1251 8.2591 7.3931 6.4831 10.0713 8.2591 6.475 7.3931 10.0713 8.2752 10.655 7.3771 5.5562 9.1251 10.382 5.5396 6.4908 4.6084 4.6 11.3605 9.7142 11.6712 12.6497 2.868 12.9603 2 13.9388 12.2925 9.2151 8.9985 8.1292 10.911 8.6576 7.8606 6.4774 7.181 6.7825 9.8203 10.6087 8.4932 8.8843 11.1158 11.1158 7.9158 5.9644 5.1663 9.7451 9.1251 8.5051 10.5746 5.0033 7.1108 6.4956 5.8708 4.4038 3.9967 4.0648 11.3811 11.9743 10.1756 9.3001 9.2527 11.6506 11.0574 12.6702 13.2635 13.153 1.6921 1.4619 2.3079 14.0667 14.5455 13.811 12.754 11.8784 11.831 -4.1767 -4.2056 -3.1598 -1.6564 -0.1074 -1.1074 -1.6074 -1.1074 -1.6143 0.1973 0.3926 -2.6559 -0.1074 -1.4122 -2.6489 -0.6074 -3.1767 -1.0502 0.8926 1.1478 -3.2056 -0.6143 -1.5782 -2.6631 1.354 1.8921 2.3046 2.5108 -2.6564 3.4613 -3.1531 3.6675 4.2056 -1.9527 -2.0268 -0.6824 0.3292 0.8675 0.8675 -3.2759 0.4752 -0.2151 -1.9791 -1.7214 -3.2293 -2.5334 -1.0222 -0.1927 -3.4836 -0.5835 -0.5682 0.8926 1.5126 0.8926 1.7371 -3.5166 -0.6191 0.0057 -0.6095 -0.9929 -1.6795 -2.35 0.7344 1.2667 2.3062 2.3536 1.4781 2.9242 2.3919 1.8911 2.4234 4.0506 -2.615 -3.461 -3.6912 3.0608 3.7954 4.2742 4.6197 4.6671 3.7915 5 6 5 6 5 6 3 6 6 3 5 6 7 8 9 10 12 20 21 24 19 34 35 36 22 37 17 26 2 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 710 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07830000018000000000000000000000001800000003060C0000000000060C00000001A0040000001CF14A0800202080000040008000090080000000000000000000000002000000200000002000004000000000180C0F00F8000000000000000C400062000210801000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4<I>S</I>,6<I>R</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-4,6-dibromo-10,13-dimethyl-17-[(2<I>R</I>)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-bis(bromanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NJTAPFKGQYWFQM-WNQILTAPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 10.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.20006 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H48Br2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4Br)OC(=O)C)C)Br)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4[C@@]3(CCC([C@H]4Br)OC(=O)C)C)Br)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.20211 33 11 9 2 0 0 0 0 1 -1