21771725 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 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 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 16 16 17 17 18 19 19 20 22 23 24 24 25 25 25 26 26 26 15 20 24 18 25 21 24 22 26 7 10 15 8 9 27 11 28 29 13 16 12 30 31 14 17 14 32 33 15 18 19 23 34 20 35 22 21 36 21 23 37 38 39 40 41 42 43 44 45 2 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 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 7 6 9 8 27 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 2.2372 8.3267 2.349 7.2814 3.656 3.9135 4.8144 5.7154 4.6784 3.691 5.9379 4.3144 3.7002 5.3144 3.2284 5.3594 6.9702 3.3351 5.68 7.3582 6.7088 3.9978 5.0168 8.2794 2 4.299 5.5015 5.8534 6.3354 3.3044 3.1324 4.4524 3.7558 5.9682 7.3511 5.2879 5.4191 8.8983 8.3811 1.419 1.7836 2.581 3.8242 4.6977 4.7739 0.066 3.101 -2.0768 4.4117 -3.6459 0.6537 0.2198 0.6537 -0.7649 1.6287 1.6287 2.4105 -0.9415 2.4105 -0.0666 -1.5449 1.768 -1.9105 3.3859 2.7347 3.549 -2.7061 -2.5221 4.1354 -3.0139 -4.4117 -0.2807 0.0493 0.6537 2.1134 1.3596 3.0149 2.6795 -1.4277 1.2788 3.8661 -2.9938 4.0985 4.747 -2.7975 -3.5949 -3.2303 -4.8104 -4.8866 -4.0131 5 8 8 8 8 8 8 8 8 8 8 8 8 7 9 9 11 11 13 14 16 17 18 19 20 22 27 13 16 14 17 18 19 23 20 22 21 21 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 556 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800000000000000000000000000000162400000306000000580000058B14000001E00000000000C2CC19807320E830004008802215210008208002420000888010E8CC81D263684B51BA4316A66E6118EA907BED8F38EA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]heneicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>R</I>)-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.0<SUP>3,11</SUP>.0<SUP>4,9</SUP>.0<SUP>16,20</SUP>]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]heneicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19NO5/c1-23-15-4-3-13-14-7-12-9-17-16(25-10-26-17)8-11(12)5-6-21(14)20(22)18(13)19(15)24-2/h3-4,8-9,14H,5-7,10H2,1-2H3/t14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GIVXYHGHGFITPJ-CQSZACIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.12632271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C2=C(C=C1)C3CC4=CC5=C(C=C4CCN3C2=O)OCO5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C2=C(C=C1)[C@H]3CC4=CC5=C(C=C4CCN3C2=O)OCO5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.12632271 26 1 1 0 0 0 0 0 1 -1