54747630 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 17 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 19 20 20 20 20 21 21 22 22 23 23 24 24 25 25 27 28 28 29 30 31 32 33 33 33 34 35 35 35 36 36 36 37 39 39 40 41 41 41 42 42 43 43 44 44 45 45 34 22 55 24 56 26 27 63 30 64 29 37 69 38 41 76 42 77 43 78 44 79 45 80 46 81 46 23 35 36 38 67 68 21 22 23 47 21 24 25 48 49 50 26 27 29 51 28 33 26 30 31 32 34 31 32 38 37 52 53 54 39 57 58 59 60 61 62 40 40 65 66 42 43 70 44 71 45 72 46 73 74 75 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 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 1 1 1 1 1 1 1 1 1 19 21 23 22 47 2 1 20 21 25 24 48 2 1 22 2 19 26 27 1 1 23 17 19 29 51 1 1 24 3 20 28 33 1 1 41 10 43 42 70 2 1 42 11 44 41 71 2 1 43 12 41 45 72 1 1 44 13 46 42 73 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 8.5194 4.0678 7.1837 4.9338 2.8427 6.6822 1.4037 8.5194 1.4075 5.4383 4.5723 6.3043 3.7062 8.0364 1.9742 2.8402 3.1854 0.5357 4.0678 5.7998 4.9338 4.0678 3.1738 6.6938 5.7998 4.9338 3.1738 7.5998 2.2678 6.6938 2.2678 7.5998 6.1838 8.531 2.3252 4.0572 8.531 1.4037 9.4748 9.4748 5.4383 4.5723 6.3043 3.7062 7.1703 2.8402 4.0743 5.7933 4.5353 5.3323 3.7149 5.6505 5.8676 6.7171 3.6693 6.8675 2.009 1.7919 2.6414 3.7534 4.5976 4.3609 2.2334 7.2155 10.0105 10.0105 0 0.5333 9.0528 4.9013 5.1092 6.8412 3.1693 7.5689 6.7718 5.9752 4.0353 6.8412 3.1693 8.5733 1.4372 1.0002 4.5779 1.1715 5.0779 5.0561 5.1125 2.0537 5.1556 5.102 10.3168 7.8168 7.8168 10.3168 8.8168 9.3168 7.8168 1.0433 3.6054 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 9.3168 8.8168 8.8168 9.3168 9.3168 8.8168 1.7279 1.7279 1.6029 1.6029 1.7405 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 3.9324 3.9174 2.9854 5.4718 9.6268 8.5068 8.5068 9.6268 9.7918 9.7918 10.6268 7.5068 7.5068 10.6268 9.1268 9.0068 6 6 6 6 5 8 8 8 8 8 8 5 5 5 6 19 20 22 23 24 28 28 32 34 37 39 41 42 43 44 47 48 2 17 3 32 34 37 39 40 40 10 11 12 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3C00040000000000000000000000000000000000306081000000000000810000001E02100800000D7EE19826320E834002008802A1D21802820000202500088801CE0AC809373E8B923284700027E011099907FEFEF7EE8020012000190000C040064000320000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,4<I>a</I><I>S</I>,5<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-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2,3,4,5,6-pentahydroxyhexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aR)-7-chloranyl-4-(dimethylamino)-6-methyl-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2R,3R,4S,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H23ClN2O8.C6H12O7/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;7-1-2(8)3(9)4(10)5(11)6(12)13/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);2-5,7-11H,1H2,(H,12,13)/t7-,8-,15-,21-,22-;2-,3+,4-,5-/m01/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VXHVIGMGCLBBNG-ZKKQWEAFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 674.1725961 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H35ClN2O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 675.0 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)N)N(C)C)O.C(C(C(C(C(C(=O)O)O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1([C@H]2C[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)N)N(C)C)O.C([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 320 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 674.1725961 46 9 9 0 0 0 0 0 2 -1