24732 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 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 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 2 3 3 4 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 27 28 28 28 29 29 30 30 33 33 34 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 46 47 48 49 49 50 50 50 51 52 52 52 31 32 45 114 46 115 47 48 49 51 51 10 13 21 53 14 25 54 12 15 23 55 17 26 56 16 31 57 22 27 39 18 32 58 19 34 40 24 28 41 20 36 42 29 37 59 30 38 60 29 61 62 33 47 63 30 64 65 35 48 66 33 67 68 35 69 70 31 71 72 32 73 74 75 76 77 78 79 80 43 81 82 83 84 44 85 86 45 87 88 46 89 90 91 92 93 94 95 96 97 98 99 100 101 102 45 103 104 46 105 106 107 108 49 50 109 110 111 112 113 52 116 117 118 2 2 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 13 21 53 1 1 10 9 14 25 54 1 1 11 12 15 23 55 1 1 12 11 17 26 56 1 1 13 9 16 31 57 1 1 14 10 22 27 39 1 1 15 11 18 32 58 1 1 16 13 34 19 40 2 1 17 12 24 28 41 1 1 18 15 36 20 42 2 1 19 16 29 37 59 1 1 20 18 30 38 60 1 1 22 14 47 33 63 2 1 24 17 48 35 66 2 1 45 3 37 43 107 1 1 46 4 38 44 108 1 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 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0.8685 2.1937 8.1848 8.778 9.0833 9.5621 8.8276 0 0.7912 10.3534 9.9566 9.1747 4.0741 13.8484 0.5218 10.296 5.5737 15.3479 5.9861 5.448 2.0741 2.5741 11.8484 12.3484 2.5741 3.5741 12.3484 2.0673 13.3484 11.8415 1.0257 10.7999 1.0326 3.8789 10.8069 13.6531 2.2694 12.0436 4.0741 13.8484 0.5049 10.2791 3.5741 13.3484 3.0741 2.6314 12.8484 12.4056 0.476 10.2502 4.5741 3.0673 14.3484 12.8415 2.1034 11.8777 1.0185 10.7927 4.8294 14.6036 5.0356 14.8098 6.1924 7.1429 1.6548 1.7289 11.4291 11.5031 2.9991 12.7734 0.1757 9.9499 0.4522 1.1481 3.9751 10.2265 10.9224 14.0925 1.7025 1.9602 11.4767 11.7344 4.5491 4.5491 14.3233 14.3233 0.0289 0.032 9.8031 9.8062 2.6594 3.4889 3.098 3.1134 12.4336 13.2631 12.8723 12.8876 0 0.0031 9.7742 9.7773 4.5741 5.1941 4.5741 3.0625 3.6872 3.072 14.3484 14.9684 14.3484 12.8367 13.4615 12.8463 2.6887 2.002 12.4629 11.7763 1.3316 10.1727 4.4159 4.9483 14.2032 14.9377 15.4165 0.8339 10.6081 6.9503 7.7322 7.3355 5 6 5 6 6 5 6 5 5 5 6 6 5 5 6 6 9 10 11 12 13 14 15 16 17 18 19 20 22 24 45 46 53 54 55 56 57 39 58 40 41 42 59 60 47 48 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C000000000000000000000000000001830000003060C1830000000060C00000001A00000800000F14A0800202080000060008008090080200000000000000000140000000101200000402400004000000000188CAF0AF8000000000000000C000060000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;[2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester;(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>,5<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;[2-[(3<I>R</I>,5<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;[2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(3R,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxidanyl-11-oxidanylidene-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate;(3R,5S,8S,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-11-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester;(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H34O5.C21H32O3/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3;1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h14-18,21,25H,4-12H2,1-3H3;13-17,19,23H,4-11H2,1-3H3/t14-,15+,16-,17-,18+,21+,22-,23-;13-,14+,15-,16+,17-,19+,20-,21+/m00/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YYPNLXNMXQFMHG-GSEHKNNPSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 722.47576906 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C44H66O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 723.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C.CC(=O)OCC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C.CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 135 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 722.47576906 52 16 16 0 0 0 0 0 2 -1