67469015 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 17 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 27 28 28 29 29 29 30 30 31 31 32 32 33 34 35 36 36 37 38 38 38 39 39 39 40 40 41 41 42 42 42 43 44 45 46 46 47 48 48 49 50 50 51 51 53 54 56 56 56 98 22 28 28 32 23 68 31 81 41 43 33 82 35 83 34 39 87 40 88 44 45 48 92 49 56 52 30 74 75 43 52 53 53 55 52 55 55 96 97 24 26 57 24 25 34 58 59 27 60 61 27 33 35 29 62 30 63 64 31 65 32 66 38 67 36 42 37 37 44 45 69 70 71 40 41 72 43 73 48 76 78 79 80 77 46 47 47 49 50 84 85 51 54 86 54 90 89 91 93 94 95 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 22 2 24 26 57 1 1 23 4 25 24 34 2 1 28 2 29 3 62 2 1 30 17 29 31 65 1 1 31 5 30 32 66 1 1 32 3 38 31 67 2 1 39 10 40 41 72 1 1 40 11 43 39 73 2 1 41 6 39 48 76 1 1 43 6 18 40 77 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 11.1307 10.6966 8.9646 11.9881 7.2325 1.6377 11.5834 15.0704 12.5014 3.5345 4.2068 12.4099 15.9572 0.3644 13.2725 0.7147 8.9646 2.4467 3.3128 1.5807 2.4467 11.5627 12.4747 11.5667 13.3666 12.4667 13.3385 9.8306 9.8306 8.9646 8.0986 8.0986 12.4552 12.988 14.1987 13.3154 14.1871 7.2325 2.9467 3.2558 1.9467 13.9879 2.4467 13.2873 15.0912 14.1791 15.0872 1.359 14.1499 16.0289 15.0789 1.5807 3.3128 16.0247 2.4467 13.2494 11.0263 10.9554 11.3599 13.5913 13.9744 9.8306 10.0427 10.4412 9.5015 8.0986 8.0986 11.3682 7.5425 6.6956 6.9225 2.6653 3.3527 8.4276 9.5015 1.3344 1.8943 13.9975 14.6078 13.9783 6.6956 11.5763 15.0776 1.9162 1.1881 16.5658 3.2823 4.6676 3.8497 15.0693 16.5592 0 13.8692 13.235 12.6296 2.9837 1.9098 12.1307 0 6.3189 6.3189 3.3933 4.3189 7.5756 7.8261 5.8663 2.535 9.3357 7.2666 9.3672 7.3735 9.2312 10.9899 5.9878 3.3189 5.9878 4.4878 4.4878 2.9878 5.8189 4.2669 4.7773 4.805 6.3362 5.8463 5.8189 4.8189 4.3189 4.8189 5.8189 7.3361 3.4087 6.3562 7.8461 7.3562 6.3189 8.5267 7.5756 8.5267 3.4241 6.9878 8.8874 7.8735 9.4255 8.9151 9.3357 10.5101 9.454 11.0706 5.4878 5.4878 10.539 3.9878 11.9896 5.5078 4.881 4.1928 4.2272 4.9275 6.4389 4.2363 4.9265 4.0089 4.1989 6.4389 3.3837 6.8558 6.6289 5.7819 9.0791 6.9632 3.0089 3.0089 8.4297 6.7064 2.8042 3.4337 4.044 4.6289 8.446 5.2463 9.6075 9.9317 9.144 9.9021 7.6814 5.7978 11.6905 10.8531 9.7327 12.004 12.6095 11.9753 2.6778 2.6778 0 8 8 8 8 8 8 6 6 8 8 8 5 6 6 6 8 8 8 5 5 6 6 8 8 8 8 8 8 18 18 19 19 20 20 22 23 26 26 27 28 30 31 32 33 35 36 39 40 41 43 46 46 47 49 50 51 52 53 53 55 52 55 2 4 27 33 35 2 17 5 38 36 37 37 10 11 48 18 47 49 50 51 54 54 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1340 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 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000400000000000000000000000001200000003460C1820000000000C14000001E00100800000C7CF19807330E83400600A802A05334020208012420000988814E08C89F373686BD1AAE716027F6131FB987FBFCFECEC100030000180000C200061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7<I>S</I>,9<I>S</I>)-9-acetyl-7-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7<I>H</I>-tetracene-5,12-dione;4-amino-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one;(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H29NO10.C8H12N4O5.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;2-6,13-15H,1H2,(H2,9,11,16);1H/t10-,14-,16-,17-,22+,27-;3-,4-,5-,6-;/m01./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XQNBTGIPRPJWPR-VTXWQYIISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 807.2365933 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H42ClN5O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 808.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O.C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N.Cl 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]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O.C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 327 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 807.2365933 56 10 10 0 0 0 0 0 3 -1