69629723 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 17 8 8 8 8 8 8 8 8 8 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 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 5 5 6 6 7 8 8 9 10 10 11 11 11 12 12 12 13 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 29 29 29 30 31 31 31 32 32 32 33 35 35 36 37 37 30 18 46 20 47 22 23 54 26 55 25 33 59 34 37 62 19 31 32 34 37 58 14 17 18 19 38 17 20 21 39 40 41 22 23 25 42 24 29 22 26 27 28 30 27 28 34 33 43 44 45 35 48 49 50 51 52 53 36 36 56 57 60 61 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 15 17 19 18 38 2 1 16 17 20 21 39 3 1 18 2 15 22 23 1 1 19 11 15 25 42 1 1 20 3 16 24 29 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 10.2515 5.7998 8.9158 6.6658 4.5748 8.4142 3.1357 10.2515 3.1396 0.5357 4.9174 2.2678 5.3713 6.3713 5.7998 7.5319 6.6658 5.7998 4.9059 8.4258 7.5319 6.6658 4.9059 9.3319 3.9998 8.4258 3.9998 9.3319 7.9158 10.263 4.0573 5.7892 10.263 3.1357 11.2068 11.2068 1.4037 5.8064 7.5271 6.2673 7.0644 4.372 7.3825 7.5996 8.4492 5.4013 8.5996 3.7411 3.5239 4.3734 5.4854 6.3297 6.093 3.9654 8.9476 11.7426 11.7426 2.2654 10.7848 1.804 1.007 0 1.0002 4.5779 1.1715 5.0779 5.0561 5.1125 2.0537 5.1556 5.102 3.6121 1.0433 3.6054 7.5149 7.5149 2.5779 2.5779 2.0779 3.5779 2.0432 2.0432 3.5779 4.0779 4.1126 2.5571 2.5571 4.1126 3.5987 3.5987 1.183 2.0002 0.5333 0.5533 4.1556 4.102 2.5354 3.6204 4.1087 1.7279 1.9579 1.6029 1.6029 1.7281 1.4992 0.6497 0.8669 5.0528 0.6382 1.0666 0.2171 0 0.0129 0.2496 1.0938 5.1708 5.4287 2.2233 3.9325 2.9854 5.4718 4.5821 4.5852 3.9241 6 3 6 6 5 8 8 8 8 8 8 15 16 18 19 20 24 24 28 30 33 35 38 17 2 11 3 28 30 33 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BBC00040000000000000000000000000000000000306081000000000000810000001E02180800000D6EC19826320683C002008802A1521002820000202500088881CE0AC909373E8B923284700027E211099907FEFEF7AE8020012000190000C040064000320000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;molecular nitrogen IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;molecular nitrogen IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,4<I>a</I><I>S</I>,6<I>S</I>,12<I>a</I><I>R</I>)-7-chloro-4-(dimethylamino)-1,6,10,11,12<I>a</I>-pentahydroxy-<I>N</I>-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;molecular nitrogen IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;molecular nitrogen IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,6S,12aR)-7-chloranyl-4-(dimethylamino)-N-(hydroxymethyl)-6-methyl-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;molecular nitrogen IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-N-methylol-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;molecular nitrogen InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H25ClN2O9.N2/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22;1-2/h4-5,8-9,16,27-29,32,34-35H,6-7H2,1-3H3,(H,25,33);/t8?,9-,16-,22-,23-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CTRAGEAYNIFULB-NESTYTTMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.1310061 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H25ClN4O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)NCO)N(C)C)O.N#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)NCO)N(C)C)O.N#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 235 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.1310061 37 5 4 1 0 0 0 0 2 -1