442021 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 22 22 23 23 24 24 25 25 26 28 28 28 29 29 29 16 24 21 26 28 27 29 9 15 18 8 19 21 8 9 13 14 10 30 12 31 11 16 32 12 17 33 34 35 15 36 37 19 22 38 39 20 40 18 23 41 42 25 21 43 44 26 45 24 46 47 48 27 49 27 50 51 52 53 54 55 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 7 8 13 9 14 2 1 8 6 10 7 30 2 1 9 5 12 7 31 2 1 10 8 11 16 32 1 1 11 10 12 17 33 1 1 16 1 20 10 40 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8.5342 5.2671 2.866 2.866 7.5417 6.1331 6.9335 6.9335 7.7339 7.7339 8.5342 8.5342 6.2467 5.3328 6.6226 7.7339 9.3945 9.3587 5.3328 6.9335 6.1331 4.5324 9.7078 9.256 4.5324 3.732 3.732 2.866 2 6.9361 8.4763 8.47 9.2365 9.1448 8.7463 5.7098 5.8823 6.7515 6.0329 7.7265 9.9738 9.5243 6.535 7.332 4.5324 10.3278 9.1625 9.8451 4.5324 3.486 2.866 2.246 2.31 1.4631 1.69 -2.0573 -2.0952 1.2152 -0.709 2.0813 -0.6711 0.7152 -0.209 1.1773 -0.6711 -0.209 0.7152 1.3336 0.7152 2.1779 -1.5952 -0.5466 1.28 -0.209 -2.0573 -1.5952 1.1773 -1.1845 -2.0471 -0.6711 0.7152 -0.209 2.2152 -0.209 -1.059 1.5912 -1.0961 0.2699 0.6076 1.2978 1.6436 0.832 2.7843 2.3695 -2.4452 1.2024 1.8775 -2.5323 -2.5323 1.7973 -1.1925 -2.66 -2.2403 -1.2911 2.2152 2.8352 2.2152 0.328 0.101 -0.7459 6 5 6 6 6 8 8 6 8 8 8 8 7 8 9 10 11 14 14 16 19 22 25 26 14 30 31 32 33 19 22 40 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 785 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000162C000003C7881000400000058010000001E00000000000F3CE1980632C6830004008802255250008208002122000088010EEC880D2636C4F19B86302A66E619CAE807B8D9F39FA040010200024000D080068408248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>a</I><I>R</I>,5<I>a</I><I>S</I>,8<I>a</I><I>R</I>,13<I>a</I><I>S</I>,15<I>a</I><I>S</I>,15<I>b</I><I>R</I>)-10,11-dimethoxy-4<I>a</I>,5,5<I>a</I>,7,8,13<I>a</I>,15,15<I>a</I>,15<I>b</I>,16-decahydro-2<I>H</I>-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RRKTZKIUPZVBMF-IBTVXLQLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.18925731 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.18925731 29 6 6 0 0 0 0 0 1 -1