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64 29 65 66 67 68 69 70 71 72 29 73 74 75 76 31 32 77 78 33 79 36 38 80 37 39 81 40 82 41 83 44 84 45 85 42 86 87 43 88 89 90 91 92 93 94 95 96 97 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 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 11 12 20 13 46 2 1 12 11 15 17 47 1 1 13 11 14 21 48 1 1 14 13 19 18 26 2 1 15 12 24 16 27 2 1 16 15 22 25 49 3 1 19 14 30 23 54 2 1 34 5 36 38 80 1 1 35 6 37 39 81 1 1 36 7 40 34 82 2 1 37 8 41 35 83 2 1 38 3 34 44 84 1 1 39 4 35 45 85 1 1 42 3 9 40 90 3 1 43 4 10 41 91 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 12.4208 14.1813 1.732 10.3721 3.4641 8.64 1.732 10.3721 0 12.1041 10.295 9.429 11.1611 11.1611 8.519 8.511 9.429 10.295 12.1073 10.3111 12.1073 9.4131 12.6909 7.5922 7.5756 11.1611 8.5267 6.6443 6.6359 12.418 11.8316 13.3695 13.3713 2.5981 9.506 1.732 10.3721 2.5981 9.506 0.866 11.2381 0.866 11.2381 3.4641 8.64 11.0344 10.1651 11.251 8.5134 9.217 8.8184 10.6936 9.8965 12.7198 10.5291 10.9203 11.8563 12.6447 9.0158 9.814 13.1518 13.1518 8.0004 7.2023 7.1783 7.9765 11.7811 11.1611 10.5411 9.1467 8.5315 7.9068 6.4398 6.0326 6.0259 6.4224 11.3715 11.3701 13.8705 2.5981 8.9691 1.1951 10.909 2.5981 9.506 0.654 0.2554 11.4502 11.8487 0.866 11.2381 3.1541 4.001 3.7741 8.95 8.1031 8.33 4.001 8.1031 1.1951 10.909 0 12.1041 12.4023 12.678 4.994 3.31 6.994 1.31 7.994 0.31 4.994 3.31 8.029 8.529 8.529 9.529 8.0222 6.9806 9.529 10.029 9.8338 6.9875 8.2243 6.4598 9.029 8.5862 6.4309 10.529 9.0221 8.0583 6.9733 10.7843 11.5943 11.0916 12.0916 6.494 1.81 6.994 1.31 5.494 2.81 6.494 1.81 5.494 2.81 4.994 3.31 7.6097 8.954 7.6838 6.3606 10.1116 9.4214 10.504 10.504 9.9299 6.4071 7.103 7.6574 7.9151 5.9838 5.9869 8.6143 9.4437 9.0529 9.0683 5.9549 5.958 10.529 11.149 10.529 9.0174 9.6421 9.0269 8.6436 7.9569 7.0841 6.3913 12.01 11.1802 10.7263 7.114 2.12 7.304 1 4.874 3.43 7.0766 6.3864 1.2274 1.9177 4.874 3.43 4.4571 4.684 5.531 3.8469 3.62 2.7731 6.684 1.62 8.304 0 4.374 3.93 5 6 6 5 5 3 5 6 6 6 6 5 5 3 3 11 12 13 14 15 16 19 34 35 36 37 38 39 42 43 46 47 48 26 27 25 30 5 6 7 8 44 45 9 10 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 724 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C000000000000000000000000000001820000003468C1020000000060C00000001A00000800000F14B08003020800000600880220D208000000002000000008000000481114020021000250000580000F2103C0E0F40F80000000000000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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-[(8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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/C23H34O2.2C6H12O4/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22;2*1-3-6(9)4(7)2-5(8)10-3/h13,16-20H,3-12,14H2,1-2H3;2*3-9H,2H2,1H3/t16?,17-,18+,19-,20-,22-,23+;2*3-,4+,5?,6-/m011/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BTZZKCYRASXGLW-MIRYXMBYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.40299804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H58O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.8 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.CC12CCCCC1CCC3C2CCC4(C3CCC4C5=CC(=O)OC5)C 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@H]3[C@H]([C@@H]1CC[C@@H]2C4=CC(=O)OC4)CCC5[C@@]3(CCCC5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.40299804 45 15 12 3 0 0 0 0 3 -1