5459308 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 8 8 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 18 19 19 19 20 20 21 22 23 23 23 24 24 24 17 23 18 41 16 21 24 8 13 19 7 9 10 11 8 15 25 12 26 13 27 28 14 18 16 29 30 14 31 32 33 34 20 17 35 17 21 36 37 38 22 39 22 40 42 43 44 45 46 47 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 6 7 10 9 11 2 1 7 6 8 15 25 1 1 8 5 12 7 26 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 9.0501 4.6497 7.2762 2.868 6.8422 6.3981 7.2641 7.2641 6.195 5.532 6.382 6.3981 6.1114 5.532 8.1741 7.28 8.1821 4.6381 7.0501 4.6381 3.732 3.732 9.9142 2 8.0002 7.6891 5.6002 6.7867 5.7729 6.164 6.7966 5.9995 5.9198 5.5049 8.7074 7.6566 7.179 6.4436 4.6453 3.1963 4.1164 10.2262 10.4499 9.6021 2.3079 1.4619 1.6921 -1.495 -0.9845 -2.5192 0.0259 1.541 0.0501 0.5501 1.5501 0.42 0.5501 -0.9914 2.0501 1.2156 1.5501 0.0432 -1.5192 -0.9984 0.0154 2.5192 2.0848 0.5293 1.5709 -0.9917 0.5226 0.9751 2.2862 0.5952 0.6052 -0.8759 -1.5718 2.525 2.525 1.8053 1.0867 0.3594 2.3903 3.1256 2.6481 2.7047 1.883 -1.3007 -1.5274 -0.6796 -0.4559 1.0607 0.8305 -0.0155 6 6 6 8 8 8 8 8 8 6 7 8 10 10 14 18 20 21 11 25 26 14 18 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 562 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 1 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 00000371E07A38000000000000000000000000000000000000003C6081000000160000C10000001E00000800000F2CC198063206830006008802A05200020208002020000888014E88C80D263286B11F84702324C0118BB98798DDF3DFA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,9<I>S</I>,10<I>S</I>)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]heptadeca-2(7),3,5,11-tetraen-13-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9S,10S)-4,12-dimethoxy-17-methyl-3-oxidanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 INYYVPJSBIVGPH-QHRIQVFBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.16270821 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.16270821 24 3 3 0 0 0 0 0 1 35