44584631 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 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 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 20 20 9 30 11 31 18 20 19 20 15 8 15 26 8 9 10 21 12 22 11 23 13 16 14 24 14 25 15 17 27 18 28 19 29 19 32 33 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 7 8 10 9 21 2 1 8 6 12 7 22 2 1 9 1 11 7 23 2 1 11 2 9 14 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 6.4604 6.4927 6.2392 4.8454 2 2.8522 4.6523 3.7542 5.6042 4.6362 5.6209 3.7459 3.7702 4.6855 2.8602 5.5022 3.7702 5.5022 4.6362 5.8341 5.3801 3.0165 5.5911 6.1536 3.2077 2.314 4.6879 6.0392 3.2332 7.0032 6.4998 6.4237 5.7054 -0.7045 -2.7959 2.5081 3.3128 0.8442 -0.7074 -0.7005 -1.2282 -1.2211 0.341 -2.306 -2.3132 0.841 -2.8557 0.3342 0.841 1.841 1.841 2.341 3.4159 -0.2614 -1.6504 -0.6013 -1.9888 -2.6211 -1.0154 -3.4757 0.531 2.151 -1.0041 -3.4159 3.6076 4.0224 6 5 5 8 8 6 8 8 8 8 7 8 9 10 10 11 13 16 17 18 21 22 1 13 16 2 17 18 19 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371C07238000000000000000000000000000001200000003C4080000000000048B10000001E00100800000D3CE19807300E82C006008802215210008208002420000888810E8CC81D363284B51BA4712A66D6118FB987BAFDFFDEA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2R,4aS,11bR)-1,2-dihydroxy-2,4a,5,11b-tetrahydro-1H-[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 (1R,2R,4aS,11bR)-1,2-dihydroxy-2,4a,5,11b-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,2<I>R</I>,4<I>a</I><I>S</I>,11<I>b</I><I>R</I>)-1,2-dihydroxy-2,4<I>a</I>,5,11<I>b</I>-tetrahydro-1<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 (1R,2R,4aS,11bR)-1,2-dihydroxy-2,4a,5,11b-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2R,4aS,11bR)-1,2-bis(oxidanyl)-2,4a,5,11b-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2R,4aS,11bR)-1,2-dihydroxy-2,4a,5,11b-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H13NO5/c16-9-2-1-8-12(13(9)17)6-3-10-11(20-5-19-10)4-7(6)14(18)15-8/h1-4,8-9,12-13,16-17H,5H2,(H,15,18)/t8-,9+,12+,13-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UJOSGFCSMQYABC-ZFWZSOMGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.07937252 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C3C(=C2)C4C(C=CC(C4O)O)NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C3C(=C2)[C@@H]4[C@H](C=C[C@H]([C@@H]4O)O)NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.07937252 20 4 4 0 0 0 0 0 1 -1