71056793 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 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 17 17 18 18 19 21 23 23 23 24 24 24 25 25 25 26 26 26 15 23 19 24 20 25 22 26 21 8 38 39 9 10 14 27 9 11 28 16 13 15 12 29 30 13 31 32 17 18 33 34 19 21 35 20 36 22 37 20 22 40 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 9 10 14 27 1 1 8 6 9 11 28 3 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 5.3788 7.0622 8.9077 2.2948 2.7031 5.4447 5.4776 5.8786 5.2551 6.3786 6.8786 7.5021 7.2796 4.861 6.2847 4.3686 8.1491 3.8802 7.1408 8.0793 3.4866 3.2697 5.2926 7.8863 9.807 2 5.664 6.2084 7.4372 6.7406 8.0607 7.8886 4.72 5.418 4.3652 8.7046 3.6097 5.794 4.8264 4.6749 5.2391 5.9102 7.5351 8.3972 8.2375 10.0781 10.3646 9.5358 1.4075 1.8172 2.5925 -1.6657 -2.8325 -1.9438 0.0154 1.8158 2.8868 0.229 1.9858 1.204 -0.2048 1.9858 1.204 0.229 -0.5336 -1.2422 1.6236 -0.3444 -0.5297 -1.8356 -1.3837 1.1944 0.238 -2.662 -3.399 -1.5065 -0.9401 -0.6003 2.5108 2.2548 2.5902 0.935 1.6887 -1.1374 -0.8059 2.2436 -0.0689 -1.0876 3.399 2.9331 -2.6085 -3.2796 -2.7154 -3.91 -3.7503 -2.8881 -2.064 -1.2353 -0.9489 -0.7574 -1.5326 -1.1229 6 3 8 8 8 8 8 8 7 8 10 10 13 15 17 19 27 6 13 15 17 19 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 587 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800000000000000000000000000000000000000300000000608000000010000001E00100000000D2CC198063206804004008802A05200028208002020000088804688C80D272284B11E80302225D0150AA98790F0FD0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-9-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-9-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12<I>a</I><I>S</I>)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12<I>a</I>-tetrahydro-5<I>H</I>-benzo[a]heptalen-9-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-9-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12aS)-7-azanyl-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-9-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-9-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H25NO5/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h8-10,12,14H,5-7,21H2,1-4H3/t12-,14?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DCLADGHFCMPYOC-NBFOIZRFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.17327290 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H25NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CCC2C(=CC1=O)C(CCC3=CC(=C(C(=C23)OC)OC)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC[C@H]2C(=CC1=O)C(CCC3=CC(=C(C(=C23)OC)OC)OC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.17327290 26 2 1 1 0 0 0 0 1 -1