70541180 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 32 32 33 33 34 34 34 35 35 36 36 37 37 38 38 40 40 41 41 41 42 42 42 43 43 44 44 45 45 46 46 47 47 47 48 48 48 49 50 51 51 51 52 52 52 29 88 35 39 39 45 49 46 50 41 113 42 114 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 8.3282 15.5669 14.309 2.269 10.8339 0.5369 12.5659 2.269 10.8339 4.001 9.1018 11.6246 12.4906 10.7146 13.3567 13.3567 10.7066 11.6246 12.4906 12.5067 14.3029 14.3029 11.6086 9.7878 10.9818 14.8865 9.7712 10.3798 8.8315 13.3567 8.8399 14.6135 11.3238 7.8315 15.5651 14.0271 10.681 7.3349 14.6163 6.3349 1.403 11.6999 2.269 10.8339 1.403 11.6999 3.135 9.9678 3.135 9.9678 0.5369 12.5659 13.0299 13.4223 10.7098 11.4125 11.014 12.8892 12.0921 12.7247 13.1158 14.9154 14.0518 14.8403 11.2113 12.0096 10.196 9.3978 10.4449 10.5833 15.3473 15.3473 9.3738 10.1721 10.9641 10.1723 9.7956 13.9767 13.3567 12.7367 8.6353 8.2282 11.9344 7.2481 7.9368 15.693 16.1818 8.6361 13.4072 10.8931 10.0705 7.6469 6.0269 6.0228 0.866 12.2368 2.8059 11.3708 1.403 11.6999 3.3471 3.7456 9.7558 9.3572 3.672 9.9678 0.8469 0 0.2269 12.2559 13.1028 12.8759 0 13.1028 2.8059 10.2969 4.001 9.1018 0.5381 6.5205 7.7828 8.2123 10.4245 6.2123 12.4245 5.2123 13.4245 8.2123 10.4245 2.9579 2.4579 2.451 2.9579 3.9579 1.4095 3.9579 4.4579 1.4164 4.2626 2.6532 0.8886 3.0151 3.7239 3.4579 0.8597 3.3934 1.4022 4.9579 2.4872 5.2131 4.6636 1.4061 5.5205 6.0232 5.4297 2.274 6.8312 2.2779 6.7123 11.9245 6.2123 12.4245 7.7123 10.9245 6.7123 11.9245 7.7123 10.9245 8.2123 10.4245 2.152 2.3414 0.5595 4.5405 3.8502 4.9328 4.9328 0.836 1.5319 4.3588 2.0862 2.3439 0.4127 0.4157 3.4818 3.4972 4.0339 3.249 3.0432 3.8726 0.3838 0.3868 3.6009 3.9776 3.1858 4.9579 5.5779 4.9579 3.0725 2.3858 4.7713 1.1963 0.7951 4.9138 5.5843 0 6.0242 6.0123 5.322 2.8098 2.816 1.7421 7.0223 11.6145 5.9023 12.7345 8.3323 10.3045 6.1297 6.8199 12.5071 11.8169 7.4023 10.3045 8.7492 8.5223 7.6753 9.8876 10.1145 10.9615 6.5223 12.1145 4.9023 13.7345 8.8323 9.8045 3 3 5 3 5 5 5 5 6 6 6 6 5 5 3 3 12 13 14 15 16 17 21 29 41 42 43 44 45 46 49 50 25 20 28 22 30 55 32 1 6 7 8 9 51 52 10 11 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 960 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C000000000000000000000000000001820000003468C1020000000060C00000001A00000800000F54B08003020800000600880220D2080000000020000008080000004811140200210002500005C0000F2103C0E0F40F8000000000000000C000060000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3R,5R,10S,13S,17S)-3,9-diallyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;(4S,5S,6R)-6-methyltetrahydropyran-2,4,5-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3R,5R,10S,13S,17S)-3-hydroxy-10,13-dimethyl-3,9-bis(prop-2-enyl)-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;(4S,5S,6R)-6-methyloxane-2,4,5-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3<I>R</I>,5<I>R</I>,10<I>S</I>,13<I>S</I>,17<I>S</I>)-3-hydroxy-10,13-dimethyl-3,9-bis(prop-2-enyl)-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one;(4<I>S</I>,5<I>S</I>,6<I>R</I>)-6-methyloxane-2,4,5-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3R,5R,10S,13S,17S)-3-hydroxy-10,13-dimethyl-3,9-bis(prop-2-enyl)-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;(4S,5S,6R)-6-methyloxane-2,4,5-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3R,5R,10S,13S,17S)-10,13-dimethyl-3-oxidanyl-3,9-bis(prop-2-enyl)-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;(4S,5S,6R)-6-methyloxane-2,4,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3R,5R,10S,13S,17S)-3,9-diallyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;(4S,5S,6R)-6-methyltetrahydropyran-2,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H42O3.2C6H12O4/c1-5-11-28(31)15-14-27(4)21(18-28)7-8-24-23-10-9-22(20-17-25(30)32-19-20)26(23,3)13-16-29(24,27)12-6-2;2*1-3-6(9)4(7)2-5(8)10-3/h5-6,17,21-24,31H,1-2,7-16,18-19H2,3-4H3;2*3-9H,2H2,1H3/t21-,22-,23?,24?,26-,27+,28+,29?;2*3-,4+,5?,6-/m111/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OXYJKFGDMYWFCC-PWXFOHSNSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 734.46051292 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H66O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 735.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(CC(O1)O)O)O.CC1C(C(CC(O1)O)O)O.CC12CCC(CC1CCC3C2(CCC4(C3CCC4C5=CC(=O)OC5)C)CC=C)(CC=C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@H]([C@H](CC(O1)O)O)O.C[C@@H]1[C@H]([C@H](CC(O1)O)O)O.C[C@]12CC[C@](C[C@H]1CCC3C2(CC[C@]4(C3CC[C@@H]4C5=CC(=O)OC5)C)CC=C)(CC=C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 186 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 734.46051292 52 16 11 5 0 0 0 0 3 -1