71627301 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 16 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 23 23 23 24 24 25 25 25 26 26 27 28 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 36 36 37 38 38 40 40 41 41 41 42 43 43 43 44 44 45 46 46 46 47 48 48 48 49 49 50 50 51 51 52 53 53 53 54 54 54 55 56 56 57 57 58 21 22 21 23 18 29 20 88 29 36 34 44 35 98 39 53 37 101 44 50 39 45 47 49 111 55 114 17 32 33 66 18 19 59 22 60 21 61 62 24 25 28 63 30 64 24 26 65 67 68 27 39 69 27 37 38 41 70 71 31 72 73 74 75 35 76 77 78 79 80 81 82 83 35 36 84 85 43 86 40 42 87 42 45 89 90 91 47 92 93 94 46 95 51 48 96 97 52 49 99 100 50 102 54 103 52 55 56 104 105 106 107 108 109 57 58 110 58 112 113 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2 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 2 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 2 2 1 1 1 1 17 16 19 18 59 2 1 18 3 17 22 60 1 1 20 4 25 24 28 2 1 21 1 2 19 63 1 1 22 1 30 18 64 2 1 23 2 24 26 65 1 1 25 20 27 39 69 1 1 29 3 31 5 72 2 1 34 6 35 36 84 1 1 35 7 31 34 85 1 1 36 5 43 34 86 2 1 44 6 46 10 95 2 1 49 14 48 50 102 1 1 50 10 54 49 103 2 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 10.6603 12.3923 8.9282 11.0177 7.1962 5.4641 7.1962 11.5851 14.141 3.732 13.3167 15.8889 15.9359 2 17.7255 10.6603 10.6603 9.7942 11.5263 11.5043 11.5263 9.7942 12.3923 11.4922 12.4162 13.2924 13.3039 10.5044 8.0622 8.9282 8.0622 11.6603 10.6603 6.3301 7.1962 6.3301 14.1526 14.1757 12.4394 15.0243 9.9911 15.0359 5.4641 4.5981 15.912 4.5981 15.9359 3.732 2.866 2.866 16.824 16.836 11.6083 2 17.7486 17.7735 18.6985 18.7111 11.1972 9.2573 12.1369 11.7383 11.5263 9.7942 11.8548 10.0403 11.2765 10.8827 11.886 9.9251 10.6215 8.0622 8.6182 8.3913 9.2382 8.2742 8.6728 11.6603 12.2803 11.6603 11.2803 10.6603 10.0403 6.3301 7.7331 6.3301 14.1829 10.3978 10.5232 9.6729 9.459 5.7741 4.9272 5.1541 4.5981 5.2087 4.8101 7.7331 4.1306 3.3335 14.6743 2.866 2.866 10.9884 11.6226 12.2281 1.69 1.4631 2.31 17.7735 2 19.2306 19.2504 18.2551 0.7943 0.7943 2.7943 -2.6452 2.7943 0.7943 -0.2057 -3.7945 0.7799 0.7943 -3.7545 0.8347 -3.2342 2.7943 0.899 3.7943 2.7943 2.2943 2.2943 -1.7716 1.2943 1.2943 -0.2057 -0.73 -2.2749 -0.73 -1.73 -1.787 2.2943 0.7943 1.2943 3.7943 4.7943 1.2943 0.7943 2.2943 -0.22 -2.2199 -3.2746 -0.71 -0.9288 -1.7099 2.7943 1.2943 -0.165 2.2943 -2.2342 2.7943 2.2943 1.2943 -0.6684 -1.7099 -4.7943 0.7943 -0.1007 -2.256 -0.625 -1.7099 3.1043 1.9843 2.1866 2.8769 0.6743 0.6743 0.1032 3.7943 -0.1488 -0.8432 -2.5962 -2.008 -2.3958 2.9143 1.3312 0.4843 0.2573 0.7117 1.4019 3.1743 3.7943 4.4143 4.7943 5.4143 4.7943 0.6743 0.4843 2.9143 -2.8399 -2.6548 -0.6105 -0.3967 -1.247 3.3312 3.1043 2.2573 0.6743 2.1866 2.8769 -0.5157 3.2692 3.2692 1.0961 2.9143 0.6743 -4.8086 -5.4141 -4.7799 1.3312 0.4843 0.2573 -2.876 3.4143 -0.3068 -2.0158 1.2214 5 5 6 6 5 6 5 8 8 8 5 6 6 6 8 8 8 6 5 5 8 8 8 8 8 8 17 18 20 21 22 23 25 26 26 27 29 34 35 36 37 38 40 44 49 50 51 51 52 55 56 57 16 3 4 2 30 2 39 27 37 38 3 6 7 43 40 42 42 6 14 54 52 55 56 57 58 58 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3C000000000000000000000000000000000000003468D1820000000000C14000001E00100800000D7CF19807320E83C006008802A0D208000200002420000888810E08C81B373682B51AA7714027F0111FB987CBECFCCEC000030000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-2-methyl-tetrahydropyran-4-yl]-dimethyl-ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-[[(2S,4S,5S,6S)-4-hydroxy-5-[[(2S,5S,6S)-5-hydroxy-6-methyl-2-oxanyl]oxy]-6-methyl-2-oxanyl]oxy]-2-methyl-4-oxanyl]-dimethylammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>S</I>,3<I>S</I>,4<I>S</I>,6<I>R</I>)-6-[[(1<I>S</I>,3<I>R</I>,4<I>R</I>)-3-ethyl-3,10,12-trihydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1<I>H</I>-tetracen-1-yl]oxy]-3-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-hydroxy-5-[(2<I>S</I>,5<I>S</I>,6<I>S</I>)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl]-dimethylazanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl]-dimethylazanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-4-methoxycarbonyl-3,10,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-[(2S,5S,6S)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-4-yl]-dimethyl-azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-4-carbomethoxy-3-ethyl-3,10,12-trihydroxy-6,11-diketo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-2-methyl-tetrahydropyran-4-yl]-dimethyl-ammonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CPUWOKRFRYWIHK-BPPBZOKFSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 814.36499508 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H56NO15+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 814.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)[NH+](C)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)[NH+](C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 221 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 814.36499508 58 14 14 0 0 0 0 0 1 -1