57413109 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 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 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 19 19 8 30 17 19 18 19 14 6 14 25 7 8 20 9 11 21 10 22 12 15 13 23 24 13 26 14 16 27 17 28 18 29 18 31 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 6 5 7 8 20 1 1 7 6 9 11 21 1 1 8 1 6 10 22 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 2.8779 6.2392 4.8454 2 2.8522 3.7542 4.6523 3.7459 4.6362 4.6855 5.6042 3.7702 5.6209 2.8602 5.5022 3.7702 5.5022 4.6362 5.8341 3.0165 5.3801 3.2107 4.2882 5.0865 2.314 6.1351 6.1614 6.0392 3.2332 2.8755 6.4237 5.7054 -2.8029 2.5151 3.3198 0.8511 -0.7004 -1.2213 -0.6935 -2.3062 0.348 -2.8487 -1.2141 0.848 -2.299 0.3412 0.848 1.848 1.848 2.348 3.4229 -1.6434 -0.2544 -1.9931 -3.3247 -3.3216 -1.0084 -0.8938 -2.6028 0.538 2.158 -3.4229 3.6146 4.0294 6 6 5 8 8 8 8 8 8 6 7 8 9 9 12 15 16 17 20 21 1 12 15 16 17 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 424 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C07238000000000000000000000000000001200000003C4080000000000048B10000001E00100800000D3CE19807300E82C006008802215210008208002420000888810E8CC81F363284B51BA4712A64D6119EA987BADDF3DEA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R,4aS,11bR)-4-hydroxy-4,4a,5,11b-tetrahydro-3H-[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 (4R,4aS,11bR)-4-hydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>R</I>,4<I>a</I><I>S</I>,11<I>b</I><I>R</I>)-4-hydroxy-4,4<I>a</I>,5,11<I>b</I>-tetrahydro-3<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 (4R,4aS,11bR)-4-hydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R,4aS,11bR)-4-oxidanyl-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R,4aS,11bR)-4-hydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H13NO4/c16-10-3-1-2-7-8-4-11-12(19-6-18-11)5-9(8)14(17)15-13(7)10/h1-2,4-5,7,10,13,16H,3,6H2,(H,15,17)/t7-,10-,13+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATCSOMLNRRZWNL-OHILOLKFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.08445790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CC2C(C1O)NC(=O)C3=CC4=C(C=C23)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=C[C@H]2[C@@H]([C@@H]1O)NC(=O)C3=CC4=C(C=C23)OCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.08445790 19 3 3 0 0 0 0 0 1 -1