15051723 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 8 8 8 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 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 6 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 18 18 18 19 20 20 21 21 21 22 22 23 24 24 25 26 26 26 27 28 28 28 9 12 12 37 17 19 25 24 27 25 27 10 11 17 13 16 11 12 29 13 30 14 31 32 15 18 33 16 19 20 21 34 35 36 23 22 38 39 40 41 23 24 42 43 44 26 45 46 47 28 48 49 50 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 8 11 12 29 3 1 11 8 10 13 30 3 1 12 1 2 10 14 3 1 14 12 15 18 33 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 5.1991 5.418 3.4359 9.0994 10.6549 10.7235 10.9193 3.5568 5.9357 4.4558 3.6268 5.6769 3.9024 6.9485 7.7257 7.3673 2.9976 7.0009 8.7519 8.0103 2 9.0403 9.4136 9.6666 10.0852 10.4328 11.2812 12.2695 4.7721 3.0162 3.8974 3.2881 7.5149 6.3817 7.0333 7.62 5.8564 7.7814 2.0432 1.3815 1.9568 10.0256 9.8662 9.1232 9.8514 10.6483 11.0141 12.1749 12.8823 12.3642 1.579 -1.3355 -3.4019 -1.6514 1.6901 -1.0494 3.4019 -1.674 0.5963 -1.2352 -0.6761 -0.3696 0.2852 -1.1642 -0.5349 0.3987 -2.5031 -2.1628 -0.7137 1.2182 -2.4333 1.0632 0.0907 1.8427 -1.8192 -2.7569 2.4697 2.317 -1.7685 -0.5683 0.9052 0.369 -1.4164 -2.1953 -2.782 -2.1304 -1.7739 1.7944 -1.8148 -2.3901 -3.0518 -0.0086 2.4297 2.1412 -2.9723 -3.3382 -2.5414 1.7043 2.2224 2.9298 3 3 3 3 8 8 8 8 8 8 10 11 12 14 15 15 16 19 20 22 8 13 2 18 16 19 20 23 22 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 700 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000016000000000000003C5880000580160000B10000001E00040800000D2CE1980632CE83100600880225D258008208002122002088000E6C880E6622C4F19B967A28E6C619D8E807F0D0F30EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-acetoxy-11-acetyl-9-hydroxy-8-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl)methyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid (11-acetyl-6-acetyloxy-9-hydroxy-8-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl)methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (11-acetyl-6-acetyloxy-9-hydroxy-8-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-4-yl)methyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (11-acetyl-6-acetyloxy-9-hydroxy-8-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl)methyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-acetyloxy-11-ethanoyl-8-methyl-9-oxidanyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl)methyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid (6-acetoxy-11-acetyl-9-hydroxy-8-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl)methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H22N2O7/c1-9-17-14(5-13(8-26-11(3)23)6-16(17)27-12(4)24)20-7-15-18(19(9,25)28-20)21(15)10(2)22/h5-6,9,15,18,25H,7-8H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DZHOMWDERGENFN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.14270105 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H22N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2=C(C=C(C=C2OC(=O)C)COC(=O)C)N3CC4C(C1(O3)O)N4C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2=C(C=C(C=C2OC(=O)C)COC(=O)C)N3CC4C(C1(O3)O)N4C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.14270105 28 4 0 4 0 0 0 0 1 -1