71231918 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 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 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 17 17 18 19 21 21 9 30 11 31 19 21 20 21 16 18 34 8 16 28 9 10 22 11 23 13 14 12 24 14 25 26 15 17 27 16 18 19 29 20 20 32 33 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 8 7 9 10 22 1 1 9 1 8 11 23 1 1 11 2 9 12 24 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 2.8779 4.6894 6.2392 4.8454 2 2.9042 2.8522 3.7542 3.7459 4.6523 4.6855 5.6209 4.6362 5.6042 3.7702 2.8602 5.5022 3.7702 5.5022 4.6362 5.8341 3.0165 3.2107 4.1492 5.839 6.2301 6.1351 2.314 6.0392 2.8755 5.2275 6.4237 5.7054 2.9042 -2.436 -3.4818 2.882 3.6867 1.218 2.7149 -0.3336 -0.8544 -1.9393 -0.3266 -2.4818 -1.9321 0.7149 -0.8472 1.2149 0.708 1.2149 2.2149 2.2149 2.7149 3.7898 -1.2765 -1.6262 -2.7929 -2.5125 -1.8166 -0.527 -0.6415 0.9049 -3.056 -3.7898 3.9815 4.3962 3.3349 5 5 5 8 8 8 8 8 8 8 9 11 13 13 15 17 18 19 22 1 2 15 17 18 19 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 494 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 (3R,4S,4aR)-3,4,7-trihydroxy-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 (3R,4S,4aR)-3,4,7-trihydroxy-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 (3<I>R</I>,4<I>S</I>,4<I>a</I><I>R</I>)-3,4,7-trihydroxy-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 (3R,4S,4aR)-3,4,7-trihydroxy-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 (3R,4S,4aR)-3,4,7-tris(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 (3R,4S,4aR)-3,4,7-trihydroxy-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/C14H13NO6/c16-7-2-1-5-6-3-8-13(21-4-20-8)12(18)9(6)14(19)15-10(5)11(7)17/h1,3,7,10-11,16-18H,2,4H2,(H,15,19)/t7-,10-,11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CPOVEYLJEXWWDA-AVPPRXQKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.07428713 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=C2C(C(C1O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=C2[C@H]([C@@H]([C@@H]1O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.07428713 21 3 3 0 0 0 0 0 1 -1