5311070 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 19 19 20 17 36 18 37 4 11 27 5 6 21 7 8 22 9 23 24 10 13 12 14 10 25 26 15 12 28 29 16 17 30 19 31 18 32 20 33 18 20 34 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 4 3 6 5 21 2 1 5 4 8 7 22 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 36 37 2.8096 4.6129 5.5321 5.5321 4.666 6.4421 4.65 3.8 6.4501 5.548 4.666 3.8 3.698 2.9061 5.5564 2.9061 3.6813 4.6167 2 2 6.2649 3.9267 7.0537 6.6466 6.6636 7.0601 6.069 5.0646 4.2675 3.1672 2.9132 6.0945 2.9132 1.4643 1.4643 2.8024 5.1486 -1.8999 -2.9596 2.7371 1.7371 1.2371 1.2302 0.1956 1.7371 0.1886 -0.3322 3.2371 2.7371 -0.3251 1.2024 -1.4172 3.2717 -1.4099 -1.9597 1.7162 2.7579 2.1677 0.8177 1.1288 1.8155 -0.3934 0.2994 3.0471 3.712 3.712 -0.0048 0.5824 -1.7251 3.8917 1.4042 3.0699 -2.5198 -3.2717 6 5 8 8 8 8 8 8 8 8 8 8 8 8 4 5 7 7 8 8 10 12 13 14 15 16 17 19 21 22 10 13 12 14 15 16 17 19 18 20 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 361 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000000000000003C60C1000000000000F14000001E00100800000D2CC19804300682C002008002204200008200002020000888800E8C8809262282911384700964D01189980790D0F30EA0000100001040005000068000248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>a</I><I>S</I>,12<I>b</I><I>R</I>)-5,6,6<I>a</I>,7,8,12<I>b</I>-hexahydrobenzo[a]phenanthridine-10,11-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BGOQGUHWXBGXJW-YOEHRIQHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.125928785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H17NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=CC(=C(C=C2C3C1NCC4=CC=CC=C34)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=CC(=C(C=C2[C@H]3[C@H]1NCC4=CC=CC=C34)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.125928785 20 2 2 0 0 0 0 0 1 -1