70371195 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 17 15 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 1 1 1 1 1 2 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 12 14 14 14 15 15 15 16 16 16 16 17 17 17 17 18 18 19 19 20 20 21 21 22 22 24 25 25 26 27 28 29 30 30 30 31 31 32 32 32 33 33 33 34 36 36 37 38 38 38 39 40 40 41 41 42 42 43 43 44 77 12 13 39 19 53 21 54 23 24 62 27 63 26 34 68 35 39 75 76 20 32 33 35 66 67 18 19 20 45 18 21 22 46 47 48 23 24 26 49 25 30 23 27 28 29 31 28 29 35 34 50 51 52 36 55 56 57 58 59 60 61 37 37 64 65 39 40 41 69 42 70 43 71 44 72 44 73 74 1 1 2 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 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 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 16 18 20 19 45 2 1 17 18 22 21 46 2 1 19 3 16 23 24 1 1 20 14 16 26 49 1 1 21 4 17 25 30 1 1 39 2 11 38 69 3 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 0 8.7433 7.1044 10.2203 7.9704 5.8793 9.7188 4.4403 11.556 4.4441 7.0113 8.7433 9.6093 6.222 3.5723 7.1044 8.8364 7.9704 7.1044 6.2104 9.7304 8.8364 7.9704 6.2104 10.6364 5.3044 9.7304 5.3044 10.6364 9.2204 11.5676 5.3618 7.0937 11.5676 4.4403 12.5114 12.5114 7.8773 7.8773 8.7433 7.0113 8.7433 7.0113 7.8773 7.1109 8.8299 7.5719 8.3689 5.6765 8.6871 8.9042 9.7537 6.7058 9.9041 11.5604 5.0456 4.8285 5.678 6.79 7.6342 7.3975 5.27 10.2521 13.0471 13.0471 3.0366 3.5699 12.0893 7.8773 9.2803 6.4743 9.2803 6.4743 7.8773 7.0113 9.2803 1 6.2146 4.12 12.0445 8.6381 12.5445 12.5227 12.5791 9.5203 12.6221 12.5686 4.12 5.12 3.62 8.5099 11.072 10.0445 10.0445 9.5445 11.0445 9.5098 9.5098 11.0445 11.5445 11.5791 10.0237 10.0237 11.5791 11.0653 11.0653 8.6496 9.4667 7.9999 8.0199 11.6222 11.5686 10.002 11.087 2.62 3.62 2.12 2.12 1.12 1.12 0.62 9.1945 9.1945 9.0695 9.0695 9.1946 8.9658 8.1163 8.3334 12.5194 8.1047 8.8468 8.5332 7.6837 7.4666 7.4794 7.7162 8.5604 12.6374 12.8953 9.6899 11.399 11.384 10.452 12.9383 4.24 2.43 2.43 0.81 0.81 0 4.74 5.43 6.2146 6 6 6 6 5 8 8 8 8 8 8 8 8 3 8 8 8 8 16 17 19 20 21 25 25 29 31 34 36 38 38 39 40 41 42 43 45 46 3 14 4 29 31 34 36 37 37 40 41 11 42 43 44 44 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C020400000000000000000000000000000000003060C1020000000000814000001E08100820000D6CE998063206834002108842A1521082820000202000088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydroxy-[hydroxy(phenyl)methyl]-oxo-phosphonium;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydroxy-[hydroxy(phenyl)methyl]-oxophosphonium;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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>)-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;hydroxy-[hydroxy(phenyl)methyl]-oxophosphanium;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydroxy-[hydroxy(phenyl)methyl]-oxophosphanium;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-6-methyl-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;oxidanyl-oxidanylidene-[oxidanyl(phenyl)methyl]phosphanium;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydroxy-[hydroxy(phenyl)methyl]-keto-phosphonium;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N2O8.C7H7O3P.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;8-7(11(9)10)6-4-2-1-3-5-6;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1-5,7-8H;1H/p+1/t9-,10-,15-,21+,22-;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MHIFRVTXFYSRPX-UNCCBIAGSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 651.1510496 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H33ClN2O11P+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C1=CC=C(C=C1)C(O)[P+](=O)O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C1=CC=C(C=C1)C(O)[P+](=O)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 239 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 651.1510496 44 6 5 1 0 0 0 0 3 -1