44202984 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 7 7 7 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 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 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 10 11 12 13 14 15 16 16 16 17 17 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 49 49 50 4 5 10 13 6 7 11 14 8 9 12 15 30 37 38 91 101 102 48 49 103 48 50 48 106 107 20 21 29 51 22 28 52 24 26 34 23 27 53 25 32 36 31 35 54 30 33 55 27 56 57 58 59 30 60 61 31 62 63 64 65 66 37 67 68 38 69 70 71 72 73 39 40 74 75 76 77 38 78 79 41 80 81 82 83 84 42 85 86 43 44 87 45 46 47 88 89 90 92 93 94 95 96 97 98 99 100 50 104 105 2 2 1 1 2 2 1 1 2 2 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 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 1 1 19 20 21 29 51 1 1 20 19 22 28 52 3 1 21 19 24 26 34 1 1 22 20 23 27 53 1 1 23 22 32 25 36 2 1 24 21 31 35 54 1 1 25 23 30 33 55 1 1 30 10 28 25 64 2 1 35 24 39 40 74 3 1 37 11 32 38 78 1 1 38 12 33 37 79 1 1 42 41 43 44 87 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 6.7776 1.4051 2.2568 6.2809 7.2742 0.9151 1.895 1.2568 3.2568 5.9096 2.2768 2.2607 7.6455 0.5333 2.253 6.1033 6.6033 7.8634 7.6538 6.7878 7.6538 5.9217 5.0117 8.6 5.0037 6.7878 5.9217 6.8038 8.6 5.9058 9.1836 4.0849 4.0683 7.6538 8.9107 5.0194 3.137 3.1286 9.8892 8.2428 10.1998 11.1783 11.489 11.8462 11.7997 12.4395 10.5385 6.9124 5.2943 5.6033 7.7437 7.3271 6.6578 9.2125 5.007 7.1863 6.3892 5.7097 5.3111 7.0218 7.413 8.349 9.1374 6.4445 9.6445 9.6445 4.4931 3.695 3.671 4.4692 8.2738 7.6538 7.0338 8.304 5.6394 5.0242 4.3994 3.1454 3.1274 9.9097 10.503 8.7043 7.8288 7.7814 10.1793 9.586 10.9857 11.3847 12.2602 12.3076 7.6479 12.389 11.9923 11.2103 12.2469 13.0288 12.6321 10.7311 9.9492 10.3459 0 1.7148 6.1033 4.7047 5.2389 8.3242 7.9923 1.1166 4.2319 1.6302 0.2487 1.9846 5.1036 3.3601 1.6341 1.6264 1.6133 4.7218 2.6302 0.62 3.7419 0.6302 13.4341 14.973 13.7129 4.6826 4.1826 5.6826 4.6826 4.1757 5.9873 3.1341 6.1826 5.6826 3.1411 4.3778 2.6133 5.1826 4.7398 2.5844 6.6826 6.9378 5.1757 4.2118 3.1269 7.144 7.6821 8.0946 8.3008 9.2513 7.5565 10.2018 8.9406 9.562 14.0219 14.0219 14.973 3.8373 3.8767 5.1076 6.0835 2.2841 6.6575 6.6575 6.2652 5.5749 2.5607 3.2566 3.8109 4.0686 2.3064 4.7678 5.5973 5.2065 5.2218 2.1084 2.1115 6.6826 7.3026 6.6826 6.81 5.1709 5.7957 5.1805 4.8318 2.5069 6.5244 7.0567 8.0962 8.1436 7.2681 8.7142 8.1819 7.7114 7.1424 7.095 7.9705 0 10.0092 10.7911 10.3944 8.3513 8.748 9.53 10.1513 9.7546 8.9726 4.0581 0.3223 12.8141 13.8303 15.4746 14.1278 13.1065 8 8 8 8 6 3 5 6 5 6 6 6 3 5 6 3 8 16 16 17 17 19 20 21 22 23 24 25 30 35 37 38 42 49 48 49 48 50 51 28 34 53 36 35 55 10 40 11 12 44 50 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38007800000000000000000000000001E20000003060C0000000000060C18000001E00100800000F14E182062F9016C99080A0001027640000802D9112A00941801830008148020008001000000C1002000021C0E0F40F8000000000000000C000060000308001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3S,5S,6S,9S,10R,13R,14S,17S)-2,3-bis(hydroxysulfonodithioyloxy)-10,13-dimethyl-17-(1,4,5,5-tetramethylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxy-dithioxo-lambda6-sulfane;1H-imidazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3S,5S,6S,9S,10R,13R,14S,17S)-2,3-bis(hydroxysulfonodithioyloxy)-10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxy-bis(sulfanylidene)-lambda6-sulfane;1H-imidazol-2-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,3<I>S</I>,5<I>S</I>,6<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>S</I>)-2,3-bis(hydroxysulfonodithioyloxy)-10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-6-yl]oxy-hydroxy-bis(sulfanylidene)-&lambda;<SUP>6</SUP>-sulfane;1<I>H</I>-imidazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3S,5S,6S,9S,10R,13R,14S,17S)-2,3-bis(hydroxysulfonodithioyloxy)-10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxy-bis(sulfanylidene)-lambda6-sulfane;1H-imidazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3S,5S,6S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3-bis(oxidanylsulfonodithioyloxy)-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-oxidanyl-bis(sulfanylidene)-lambda6-sulfane;1H-imidazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3S,5S,6S,9S,10R,13R,14S,17S)-2,3-bis(hydroxysulfonodithioyloxy)-10,13-dimethyl-17-(1,4,5,5-tetramethylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-hydroxy-dithioxo-lambda6-sulfane;1H-imidazol-2-ylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H52O6S9.C3H5N3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(33-42(30,36)37)23-15-25(34-43(31,38)39)26(35-44(32,40)41)16-29(23,7)22(19)12-13-28(20,21)6;4-3-5-1-2-6-3/h17-26H,8-16H2,1-7H3,(H,30,36,37)(H,31,38,39)(H,32,40,41);1-2H,(H3,4,5,6)/t17?,18?,19?,20-,21-,22-,23+,24-,25-,26-,28+,29+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FCISAPOTRKLQGS-BWWYLJGPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 867.1733771 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H57N3O6S9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 868.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC(C)C(C)(C)C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=S)(=S)O)OS(=S)(=S)O)C)OS(=S)(=S)O)C.C1=CN=C(N1)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC(C)C(C)(C)C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=S)(=S)O)OS(=S)(=S)O)C)OS(=S)(=S)O)C.C1=CN=C(N1)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 361 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 867.1733771 50 12 9 3 0 0 0 0 2 -1