54119514 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 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 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 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 23 23 23 24 25 25 26 27 27 27 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 10 14 14 24 20 28 19 21 30 24 28 29 12 13 19 15 18 28 55 56 13 14 37 15 38 16 39 40 17 20 41 18 21 22 23 42 43 25 26 44 45 46 47 27 26 48 29 49 50 51 52 31 53 54 32 33 34 57 35 58 36 59 36 60 61 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 9 13 14 37 3 1 13 9 12 15 38 3 1 14 1 2 12 16 3 1 16 14 17 20 41 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 5.1991 5.418 7.8919 3.4359 9.0994 6.15 8.8352 10.6549 3.5568 5.9357 7.1056 4.4558 3.6268 5.6769 3.9024 6.9485 7.7257 7.3673 2.9976 7.0009 8.7519 8.0103 2 5.3309 9.4136 9.0403 4.4246 7.9442 9.6666 10.0852 10.4328 11.4186 9.7945 11.7661 10.1421 11.1279 4.7721 3.0162 3.8974 3.2881 7.5149 6.3855 6.8196 7.7814 2.0432 1.3815 1.9568 10.0256 4.1626 3.8627 4.6867 9.4422 10.6952 10.0816 7.138 6.5531 11.8143 9.1833 12.3773 9.7463 11.3434 2.7582 -0.1562 -1.4376 -2.2226 -0.4721 -1.726 -2.8902 2.8694 -0.4948 1.7756 -2.9808 -0.056 0.5032 0.8097 1.4645 0.0151 0.6444 1.578 -1.3238 -0.9836 0.4656 2.3975 -1.254 -1.1524 1.27 2.2425 -1.5751 -2.4362 3.022 -0.6399 -1.5776 -1.7454 -2.3474 -2.6831 -3.2851 -3.4529 -0.5892 0.611 2.0845 1.5483 -0.2371 -0.908 -1.5765 2.9737 -0.6356 -1.2108 -1.8725 1.1707 -1.0132 -1.8371 -2.137 3.6 -0.5287 -0.0199 -3.6 -2.6994 -1.2681 -2.2433 -2.7872 -3.7624 -4.0342 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 12 13 14 16 17 17 18 21 22 25 31 31 32 33 34 35 9 15 1 20 18 21 22 25 26 26 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 895 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C000000000000000000000016000000000000003C7881000580160000B14000001E00140000000D2CE1980632CE8350040088022DD2D8008208002522002888010E6CC91E6632C4F59B9F3928E7C619DCE987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [11-acetyl-6-benzyloxy-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-6-phenylmethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-6-phenylmethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-9-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-6-phenylmethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [8-(aminocarbonyloxymethyl)-11-ethanoyl-4-methanoyl-6-phenylmethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [11-acetyl-6-benzoxy-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H25N3O8/c1-14(30)28-20-10-27-19-8-17(11-29)9-21(33-12-16-6-4-3-5-7-16)22(19)18(13-34-24(26)32)25(36-27,23(20)28)35-15(2)31/h3-9,11,18,20,23H,10,12-13H2,1-2H3,(H2,26,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NMQQQRBRBJMTSO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.16416476 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H25N3O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OCC5=CC=CC=C5)C=O)N(C2)O3)COC(=O)N)OC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OCC5=CC=CC=C5)C=O)N(C2)O3)COC(=O)N)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.16416476 36 4 0 4 0 0 0 0 1 -1