15051738 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 21 22 22 22 23 23 24 24 25 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 10 14 14 43 20 26 18 21 28 26 27 28 12 13 18 15 19 26 52 53 13 14 36 15 37 16 38 39 17 20 40 19 21 22 23 41 42 24 44 45 46 25 47 25 48 27 49 29 30 50 51 31 54 55 32 56 57 33 58 59 34 60 61 35 62 63 64 65 66 1 1 1 1 1 1 2 1 1 2 2 2 1 1 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 2 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 12 9 13 14 36 3 1 13 9 12 15 37 3 1 14 1 2 12 16 3 1 16 14 17 20 40 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 5.1991 5.418 7.8919 3.4359 9.0994 7.1056 10.6549 10.7235 3.5568 5.9357 8.8352 4.4558 3.6268 5.6769 3.9024 6.9485 7.7257 2.9976 7.3673 7.0009 8.7519 2 8.0103 9.4136 9.0403 7.9442 9.6666 10.0852 10.4328 11.4186 11.7661 12.7519 13.0995 14.0853 14.4329 4.7721 3.0162 3.8974 3.2881 7.5149 6.3855 6.8196 5.8564 2.0432 1.3815 1.9568 7.7814 10.0256 9.4422 9.8228 10.4364 8.8677 9.3552 12.0285 11.4149 11.1562 11.7698 13.3619 12.7483 12.4896 13.1031 14.6952 14.0817 13.8515 14.6483 15.0142 3.4053 0.4908 -0.7905 -1.5755 0.175 -2.3338 3.5165 0.777 0.1523 2.4227 -2.2431 0.5911 1.1503 1.4568 2.1115 0.6621 1.2914 -0.6767 2.225 -0.3365 1.1126 -0.607 3.0445 1.9171 2.8895 -1.7891 3.6691 0.0071 -0.9305 -1.0984 -2.036 -2.2039 -3.1415 -3.3094 -4.247 0.0578 1.258 2.7315 2.1953 0.4099 -0.261 -0.9294 0.0524 0.0115 -0.5637 -1.2255 3.6207 1.8177 4.247 -1.0418 -1.5505 -2.8623 -1.9054 -0.9871 -0.4784 -2.1473 -2.656 -2.0926 -1.5839 -3.2528 -3.7615 -3.1981 -2.6894 -4.4625 -4.8284 -4.0316 3 3 3 3 8 8 8 8 8 8 12 13 14 16 17 17 19 21 23 24 9 15 2 20 19 21 23 24 25 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 840 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CE1980632CE8350060088022DD2D8008208002522002088010E6CC90E6632C4F59B9E7B28E7C619D8E987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] octanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 octanoic acid [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-6-yl] octanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] octanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [8-(aminocarbonyloxymethyl)-11-ethanoyl-4-methanoyl-9-oxidanyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] octanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 caprylic acid [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H31N3O8/c1-3-4-5-6-7-8-20(30)34-19-10-15(12-28)9-17-21(19)16(13-33-23(25)31)24(32)22-18(11-26(17)35-24)27(22)14(2)29/h9-10,12,16,18,22,32H,3-8,11,13H2,1-2H3,(H2,25,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GMYMEWGVVFQDFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.21111496 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H31N3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)O)COC(=O)N)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)O)COC(=O)N)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.21111496 35 4 0 4 0 0 0 0 1 -1