66618579 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 17 16 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 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 2 2 2 2 3 3 4 4 5 5 6 7 8 8 9 10 10 11 12 12 13 14 17 17 17 18 18 18 19 19 19 19 20 20 21 21 22 22 22 23 23 24 24 26 27 28 28 29 30 31 31 32 33 33 33 34 34 34 35 35 37 38 39 39 40 41 41 41 42 43 43 44 44 45 45 46 37 11 14 15 16 20 52 21 53 26 62 25 27 30 63 36 38 68 42 47 73 47 74 23 33 34 36 66 67 20 21 23 48 25 26 22 49 24 28 50 27 51 25 30 29 29 31 35 36 32 32 37 38 54 55 56 57 58 59 60 61 39 40 40 64 65 42 43 47 44 45 69 46 70 46 71 72 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 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 2 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 19 20 23 21 48 2 1 20 3 19 25 26 1 1 21 4 22 19 49 2 1 22 21 24 28 50 1 1 23 17 19 27 51 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 8.5194 6.5728 4.0678 4.9338 2.8427 4.9338 1.4037 6.6822 1.4075 8.5194 5.7067 3.1087 3.9747 7.4388 6.0728 7.0728 3.1854 0.5357 4.0678 4.0678 4.9338 5.7998 3.1738 5.7998 4.9338 3.1738 2.2678 6.6938 2.2678 6.6938 7.5998 7.5998 2.3252 4.0572 6.6822 1.4037 8.531 8.531 9.4748 9.4748 4.8407 5.7067 4.8407 6.5728 5.7067 6.5728 3.9747 4.8039 4.3969 5.7933 3.7149 3.6693 5.4707 2.009 1.7919 2.6414 3.7534 4.5976 4.3609 6.1417 7.2155 2.2334 7.2155 10.0105 10.0105 0 0.5333 9.0528 4.3038 7.1097 5.7067 7.1097 2.5717 7.4388 1.0002 11.6254 4.5779 1.0779 5.0561 5.0779 2.0537 5.1125 5.102 5.1556 11.1254 9.6254 11.1254 12.1254 12.4914 10.7594 1.0433 3.6054 2.5779 3.5779 2.0779 2.5779 2.0432 3.5779 4.0779 4.1126 2.5571 2.0432 3.5987 4.1126 2.5571 3.5987 0.5333 0.5533 1.0433 4.102 2.0002 4.1556 2.5354 3.6204 9.6254 10.1254 8.6254 9.6254 8.1254 8.6254 10.1254 3.0029 1.7679 1.7279 1.7405 5.0528 0.7679 1.0666 0.2171 0 0.0129 0.2496 1.0938 0.7395 0.7271 5.1708 5.4287 2.2233 3.9324 3.9174 2.9854 5.4718 8.3154 9.9354 7.5054 8.3154 9.9354 12.7454 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 19 20 21 22 23 31 31 32 37 38 39 41 41 42 43 44 45 48 3 4 50 17 32 37 38 39 40 40 42 43 44 45 46 46 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1340 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 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C004400000000000000000000000000000000003060C1020000000000814000001E02100800000D7EE19826320E834002808802A1D21832820000242500088801CE0AC809373E8B973284714027E011099987FEEEF4AE8020012000190000C040065000320000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-sulfooxybenzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-sulfooxybenzoic 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>S</I>,5<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-7-chloro-4-(dimethylamino)-1,5,10,11,12<I>a</I>-pentahydroxy-6-methylidene-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;2-sulfooxybenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-sulfooxybenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5S,5aR,12aR)-7-chloranyl-4-(dimethylamino)-6-methylidene-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-sulfooxybenzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6-methylene-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-sulfoxybenzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32);1-4H,(H,8,9)(H,10,11,12)/t10-,14+,15+,17+,22+;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AJUMICTWLNPMPH-OPMUMSDBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.0871524 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H27ClN2O14S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 695.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.C1=CC=C(C(=C1)C(=O)O)OS(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)[C@H]1[C@H]2[C@H]([C@@H]3C(=C)C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.C1=CC=C(C(=C1)C(=O)O)OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 291 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.0871524 47 5 5 0 0 0 0 0 2 -1