53298381 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 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 20 22 22 10 30 11 31 13 32 20 22 21 22 17 19 35 9 17 28 10 12 23 11 24 13 25 14 15 14 26 27 16 18 17 19 20 29 21 21 33 34 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 9 8 10 12 23 1 1 10 1 11 9 24 2 1 11 2 10 13 25 1 1 13 3 14 11 26 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 2.8779 4.6894 6.4927 6.2392 4.8454 2 2.9042 2.8522 3.7542 3.7459 4.6855 4.6523 5.6209 5.6042 4.6362 3.7702 2.8602 5.5022 3.7702 5.5022 4.6362 5.8341 3.0165 3.2107 4.1492 6.1536 6.1351 2.314 6.0392 2.8755 5.2275 7.026 6.4237 5.7054 2.9042 -2.436 -3.4818 -2.4221 2.882 3.6867 1.218 2.7149 -0.3336 -0.8544 -1.9393 -2.4818 -0.3266 -1.9321 -0.8472 0.7149 1.2149 0.708 1.2149 2.2149 2.2149 2.7149 3.7898 -1.2765 -1.6262 -2.7929 -1.6149 -0.527 -0.6415 0.9049 -3.056 -3.7898 -2.1059 3.9815 4.3962 3.3349 5 6 5 6 8 8 8 8 8 8 9 10 11 13 15 15 16 18 19 20 23 1 2 3 16 18 19 20 21 21 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 523 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07238000000000000000000000000000001200000003C4080000000000048B10000001E00100800000C3CE19807300E82C006008802215210008208002420000088810E8CC81F373686B51BA4716B67F6159FB907BAFDFFDEA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>R</I>,4<I>R</I>,4<I>a</I><I>R</I>)-2,3,4,7-tetrahydroxy-3,4,4<I>a</I>,5-tetrahydro-2<I>H</I>-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,4aR)-2,3,4,7-tetrakis(oxidanyl)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LZAZURSABQIKGB-ZPRHFPMVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.06920175 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13NO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C(=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@@H]([C@@H]4NC3=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.06920175 22 4 4 0 0 0 0 0 1 -1