6917966 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 8 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 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 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 24 24 24 25 26 26 27 28 28 28 30 31 32 32 32 11 15 15 25 21 29 20 22 31 25 29 30 31 13 14 20 16 19 29 49 50 14 15 33 16 34 17 35 36 18 21 37 19 22 23 24 38 39 26 27 40 41 42 43 28 27 44 30 45 46 47 48 32 51 52 53 1 1 1 1 1 1 2 1 1 2 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 1 13 10 14 15 33 1 1 14 10 16 13 34 2 1 15 1 2 13 17 3 1 17 15 21 18 37 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 46 47 48 49 50 51 52 53 5.1991 5.418 7.8919 3.4359 9.0994 6.384 7.1056 10.6549 10.7235 3.5568 5.9357 8.8352 4.4558 3.6268 5.6769 3.9024 6.9485 7.7257 7.3673 2.9976 7.0009 8.7519 8.0103 2 5.6769 9.4136 9.0403 4.9698 7.9442 9.6666 10.0852 10.4328 4.8284 2.9221 3.8974 3.2881 7.5149 6.3855 6.8196 7.7814 2.0432 1.3815 1.9568 10.0256 4.5314 4.5314 5.4082 9.4422 8.8677 9.3552 9.8514 10.6483 11.0141 2.7129 -0.2016 -1.4829 -2.2679 -0.5174 -1.8746 -3.0262 2.8241 0.0846 -0.5401 1.7303 -2.9355 -0.1013 0.4579 0.7644 1.4192 -0.0303 0.5991 1.5326 -1.3691 -1.0289 0.4203 2.3521 -1.2994 -1.1675 1.2247 2.1971 -1.8746 -2.4815 2.9767 -0.6852 -1.6229 -0.8653 0.9332 2.0391 1.503 -0.2824 -0.9533 -1.6218 2.9284 -0.6809 -1.2561 -1.9179 1.1253 -1.4362 -2.313 -2.313 3.5547 -3.5547 -2.5978 -1.8384 -2.2043 -1.4074 6 6 3 6 8 8 8 8 8 8 13 14 15 17 18 18 19 22 23 26 33 34 2 21 19 22 23 26 27 27 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 850 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE8350040088022DD2D8008208002522002088010E6CC91E6632C4F59B9F3B28E7C619DCE987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(8R,10S,12S)-9-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(8R,10S,12S)-11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-formyl-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 [(8<I>R</I>,10<I>S</I>,12<I>S</I>)-11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-formyl-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] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(8R,10S,12S)-11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(8R,10S,12S)-9-acetyloxy-8-(aminocarbonyloxymethyl)-11-ethanoyl-4-methanoyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(8R,10S,12S)-9-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-4-formyl-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/C20H21N3O9/c1-9(25)23-15-6-22-14-4-12(7-24)5-16(30-10(2)26)17(14)13(8-29-19(21)28)20(32-22,18(15)23)31-11(3)27/h4-5,7,13,15,18H,6,8H2,1-3H3,(H2,21,28)/t13-,15-,18-,20?,23?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FBXPCVIKIBWXAE-GFUNNECNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.12777926 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21N3O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)OC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1[C@@H]2[C@H]1C3([C@H](C4=C(C=C(C=C4OC(=O)C)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 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.12777926 32 4 3 1 0 0 0 0 1 -1