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21 32 28 65 2 1 23 2 20 24 66 1 1 25 20 36 29 69 2 1 35 3 34 32 90 2 1 40 3 41 5 96 2 1 42 7 41 44 99 1 1 43 5 44 45 100 1 1 44 8 42 43 101 1 1 46 8 47 9 106 2 1 48 10 47 50 109 1 1 49 9 50 51 110 1 1 50 11 48 49 111 1 1 52 11 53 12 116 2 1 54 13 53 56 119 1 1 55 12 56 57 120 1 1 56 14 54 55 121 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 16.3182 15.4387 10.9292 17.5591 10.0632 19.3186 7.4651 7.4651 5.7331 5.7331 4.001 2.269 2.269 0.5369 7.0612 12.2574 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 9.6593 8.7933 10.5253 7.9272 11.3913 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 9.2608 10.0578 9.1918 8.3947 10.9239 10.1268 7.5287 8.3258 10.9928 11.7899 6.5243 12.7943 2.3831 5.8797 1.31 7.2612 2.81 7.5437 1.31 3.31 3.31 0.31 1.31 1.31 4.31 3.31 10.5366 10.5366 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 10.0366 10.5366 10.5366 10.0366 10.0366 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 9.5616 9.5616 11.0115 11.0115 11.0115 11.0115 9.5616 9.5616 9.5616 9.5616 10.2266 10.2266 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 63 64 31 33 65 2 36 3 3 7 45 8 8 10 51 11 11 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 1470 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 8 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 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;pentane-1,5-diol IUPAC Name CAS-like Style 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-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;pentane-1,5-diol 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;pentane-1,5-diol 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;pentane-1,5-diol 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;pentane-1,5-diol IUPAC Name Traditional 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;pentane-1,5-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H64O14.C5H12O2/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;6-4-2-1-3-5-7/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3;6-7H,1-5H2/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 DZXRGWRZGBHGAY-FZHNUIIGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 884.51333633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H76O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 885.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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.C(CCO)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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.C(CCO)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 244 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 884.51333633 62 21 21 0 0 0 0 0 2 -1