69525809 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 8 8 8 8 8 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 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 36 36 37 37 38 38 40 40 41 41 41 42 42 43 43 43 44 45 45 45 46 46 47 47 47 48 48 49 49 49 50 51 51 51 52 52 53 53 53 54 54 55 55 55 56 57 57 57 58 58 58 59 59 59 60 61 61 61 17 90 23 91 35 40 37 39 40 43 39 42 104 44 46 46 49 50 52 48 114 52 55 54 124 56 125 58 60 60 18 20 26 19 27 62 21 24 63 23 25 31 22 30 33 28 32 64 24 65 66 67 29 36 68 29 69 70 28 71 72 73 74 75 76 34 77 78 79 80 81 35 82 83 84 85 86 35 87 88 89 37 38 92 93 39 94 41 95 42 96 97 44 98 44 45 99 100 101 102 103 47 105 48 106 107 50 108 50 51 109 110 111 112 113 53 115 54 116 117 56 118 56 57 119 120 121 122 123 59 126 127 128 129 130 61 131 132 133 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 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 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 17 1 18 20 26 1 1 18 17 19 27 62 1 1 19 18 21 24 63 1 1 20 17 25 23 31 2 1 21 19 30 22 33 2 1 22 21 32 28 64 2 1 23 2 20 24 65 1 1 25 20 36 29 68 2 1 35 3 34 32 89 2 1 40 3 41 5 95 2 1 42 7 41 44 98 1 1 43 5 44 45 99 1 1 44 8 42 43 100 1 1 46 8 47 9 105 2 1 48 11 47 50 108 1 1 49 9 50 51 109 1 1 50 10 48 49 110 1 1 52 10 53 12 115 2 1 54 13 53 56 118 1 1 55 12 56 57 119 1 1 56 14 54 55 120 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 16.3182 15.4387 10.9292 17.5591 10.0632 19.3186 7.4651 7.4651 5.7331 4.001 5.7331 2.269 2.269 0.5369 9.6593 8.7933 16.3144 15.4503 14.5823 16.3105 13.6743 13.6703 15.4426 14.5785 17.2556 17.2618 15.4704 14.5744 17.8423 12.7453 16.3067 12.737 13.6782 11.7994 11.7953 17.5626 16.9731 18.513 18.5108 10.0632 9.1972 8.3312 9.1972 8.3312 9.1972 6.5991 6.5991 5.7331 4.8671 4.8671 4.001 3.135 3.135 2.269 1.403 1.403 0.5369 10.5253 11.3913 8.7933 7.9272 16.1913 15.3168 13.6768 14.9044 14.3642 13.9683 17.8677 17.0129 17.8003 15.6906 16.0791 14.1789 14.9771 18.3047 18.3015 13.1517 12.3535 16.9267 16.3043 15.6867 12.3415 13.1398 14.2981 13.6805 13.0582 11.5926 11.1882 11.2589 16.8564 14.9006 16.5114 16.5132 19.0153 10.0632 8.7987 9.5957 8.3312 9.7341 7.7942 9.8172 9.1972 8.5772 7.4651 6.5991 6.8112 7.2097 6.27 4.8671 4.3301 4.311 3.4641 3.691 6.27 3.135 3.7456 3.3471 2.8059 1.403 1.403 0.2269 0 0.8469 1.732 0 10.1268 10.9239 11.7013 11.9283 11.0813 8.2372 7.3903 7.6172 2.3831 5.8797 1.31 7.2612 2.81 7.5437 1.31 3.31 3.31 1.31 0.31 1.31 4.31 3.31 11.0619 9.5619 3.3831 2.8798 3.3764 4.3831 2.8661 1.8244 4.8797 4.3764 4.6915 3.082 1.8383 1.3071 3.889 3.4266 5.3831 1.2711 3.8661 2.895 1.81 5.6432 6.451 5.9542 6.9542 1.81 1.31 1.81 3.31 2.81 4.31 2.81 1.81 1.31 2.81 1.81 3.31 1.81 2.81 3.31 1.81 2.81 1.31 10.5619 11.0619 10.5619 11.0619 2.4633 3.8043 0.9745 5.1877 4.9582 4.2664 4.79 2.5142 2.7749 1.2588 1.9562 0.8296 0.8358 3.476 4.3055 3.8948 3.9071 5.3855 6.0031 5.3807 0.7936 0.7998 3.8637 4.4861 3.8685 3.4795 2.7912 2.121 2.0752 6.1877 6.8648 6.0351 5.5909 1.19 0.8351 0.8351 1.19 3.62 2.5 4.31 4.93 4.31 0.69 3.43 1.2274 1.9177 1 3.43 2.12 3.8469 3.62 2.7731 0 1.19 2.7023 3.3926 3.62 1.19 3.43 1.8469 1 0.7731 4.62 3 10.087 10.087 10.525 11.3719 11.5988 11.5988 11.3719 10.525 5 5 6 5 5 5 5 5 5 5 6 5 6 5 6 5 6 6 5 6 5 17 18 19 20 21 22 23 25 35 40 42 43 44 46 48 49 50 52 54 55 56 1 62 63 31 33 64 2 36 3 3 7 45 8 8 11 51 10 10 13 57 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E000000000000000000000000000001820000003468D1020000000060C00000001A00000800000F54B08003020800000600880220D208000000002000000008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C00006100030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;ethyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid ethyl ester;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-3-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one;ethyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;ethyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;ethyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid ethyl ester;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H64O14.C4H8O2/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22;1-3-6-4(2)5/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3;3H2,1-2H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QINQPPGKEPXFOY-FZHNUIIGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 868.48203620 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C45H72O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 869.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C.CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C.C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 229 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 868.48203620 61 21 21 0 0 0 0 0 2 -1