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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 7.9097 9.6581 9.6581 11.4065 13.1882 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 8.7921 8.7921 10.5241 10.5241 9.6581 9.6581 7.8981 7.8981 6.9921 11.4181 11.4181 6.9921 12.3241 12.3241 6.128 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 7.9053 11.4109 6.4563 12.8599 5.8159 5.5922 6.44 7.3764 11.9398 13.7264 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 13.6027 13.5681 9.5681 13.6027 10.544 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 11.0681 12.0681 12.0681 11.0681 12.5681 10.5681 10.5335 12.6028 11.0473 12.6028 10.5335 12.089 11.0473 12.089 10.544 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 9.9135 9.9135 12.401 12.401 11.0797 10.2319 10.0083 13.9189 13.9189 10.8519 5 5 6 5 5 5 5 5 5 5 6 5 6 5 6 5 6 6 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 20 21 22 23 24 25 26 28 38 43 45 46 47 49 51 52 53 55 57 58 59 61 61 62 63 63 64 67 68 69 70 71 73 1 76 77 34 36 78 2 39 3 3 7 48 8 8 10 54 11 11 13 60 14 62 67 68 64 70 71 69 72 72 74 73 74 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1880 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E000000000000000000000000000001820000003468D1830000000060C14000001A00000800000F54B09803320E800006008802A0D208000200002420000088010608C8193736823512A2714025E0150FB987CBECFCCFE000030800180000C00006100030000180000C000000 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;1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione 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;1,3,8-trihydroxy-6-methylanthracene-9,10-dione 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;1,3,8-trihydroxy-6-methylanthracene-9,10-dione 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;1,3,8-trihydroxy-6-methylanthracene-9,10-dione 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;3-methyl-1,6,8-tris(oxidanyl)anthracene-9,10-dione 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;1,3,8-trihydroxy-6-methyl-9,10-anthraquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H64O14.C15H10O5/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;1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3;2-5,16-18H,1H3/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 DWGMDXRBYRLGLD-FZHNUIIGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1050.48243013 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C56H74O19 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1051.2 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.CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O 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.CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 298 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1050.48243013 75 21 21 0 0 0 0 0 2 -1