21171 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 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 18 18 19 21 22 23 23 24 24 24 25 25 25 19 23 20 23 17 24 21 25 6 9 10 7 8 26 13 27 28 12 15 11 29 30 14 31 32 12 33 34 16 14 18 17 19 35 20 36 21 22 37 20 22 38 39 40 41 42 43 44 45 46 1 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 2 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 6 5 7 8 26 1 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 9.3729 10.8248 4.6874 2.868 7.407 7.407 6.513 8.273 8.273 6.513 9.139 9.139 5.607 5.607 8.257 10.049 4.6758 4.6758 9.155 10.0571 3.732 3.732 10.4028 3.8272 2 7.4135 6.1194 6.9176 8.6716 7.8745 6.9176 6.1194 9.7496 9.3511 7.7165 10.5824 4.683 3.1963 10.2741 10.9924 4.1434 3.2939 3.511 1.6921 1.4619 2.3079 -3.0309 -2.1927 2.6283 1.5964 1.0506 0.0506 -0.484 -0.4494 1.5506 1.5853 1.0506 0.0506 0.0298 1.0714 -1.4909 -0.4562 1.6284 -0.5271 -2.0186 -1.4978 1.0931 0.0081 -3.1383 3.1383 1.0998 -0.7994 -0.9631 -0.9538 2.0256 2.0256 2.0551 2.0643 0.943 1.6332 -1.7947 -0.14 -1.1471 -0.3039 -3.7448 -3.33 3.6716 3.4544 2.605 1.6379 0.7919 0.5617 5 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 12 13 13 14 15 16 17 18 19 21 26 12 15 16 14 18 17 19 20 21 22 20 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 488 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 00000371E07A38000000000000000000000000000001200000003C7881000000000048B14000001E00000000000C2CC19807320E830004008002204200008208002020000888000E8C881D262284B11BA4302A66C0118EA807B0D0F30EA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]heneicosa-2,4(8),9,15(20),16,18-hexaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>15,20</SUP>]henicosa-2,4(8),9,15(20),16,18-hexaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]heneicosa-2,4(8),9,15(20),16,18-hexaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VZTUIEROBZXUFA-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.14705815 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H21NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.14705815 25 1 1 0 0 0 0 0 1 1