10929900 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 8 8 8 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 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 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 22 22 23 24 24 25 25 26 27 27 27 28 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 40 41 41 42 13 16 16 50 21 27 22 29 21 23 30 29 31 28 29 30 32 30 14 15 21 17 20 15 16 43 17 44 18 45 46 19 22 47 20 23 24 48 49 25 26 51 26 52 28 53 54 55 56 33 34 35 36 37 57 38 58 40 59 41 60 39 61 39 62 63 42 64 42 65 66 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 14 12 15 16 43 1 1 15 12 17 14 44 2 1 16 1 2 14 18 1 1 18 16 22 19 47 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 54 55 56 57 58 59 60 61 62 63 64 65 66 5.7583 5.9772 2.5592 8.4511 3.9951 9.6586 7.6647 11.2141 9.3944 10.992 11.2827 4.116 6.4949 5.015 4.186 6.236 4.4616 7.5077 8.2849 7.9265 3.5568 7.5601 9.3111 8.5695 9.9728 9.5995 2 10.2258 8.5034 10.6444 7.7171 11.9778 8.6081 6.8784 12.616 12.3253 8.6604 6.9308 7.8218 13.6019 13.3111 13.9494 5.3876 3.4813 4.4566 3.8473 8.0741 6.9447 7.3788 6.4156 8.3406 10.5848 1.486 1.6533 2.514 10.0014 9.1281 6.326 12.4006 11.9296 9.2128 6.4108 7.8542 13.9976 13.5266 14.5606 3.9466 1.0321 -0.0657 -0.2492 -1.0342 0.7163 -1.7925 4.0578 -1.7018 -0.3892 1.3183 0.6936 2.964 1.1324 1.6916 1.9981 2.6529 1.2034 1.8328 2.7663 -0.1354 0.2048 1.654 3.5858 2.4584 3.4308 -0.8947 4.2104 -1.2478 0.5485 -2.7911 -0.5571 -3.2451 -3.3357 0.2128 -1.4947 -4.2437 -4.3344 -4.7884 0.0449 -1.6626 -0.8927 0.3684 2.1669 3.2728 2.7366 0.9512 0.2804 -0.3881 0.5937 4.162 2.359 -0.548 -1.4087 -1.2414 4.7884 -2.9074 -3.0543 0.7941 -1.972 -4.5252 -4.672 -5.4075 0.5222 -2.2439 -0.9968 6 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 15 16 18 19 19 20 23 24 25 31 31 32 32 33 34 35 36 37 38 40 41 43 44 2 22 20 23 24 25 26 26 33 34 35 36 37 38 40 41 39 39 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000016000000000000003C78C1020580160000B15000001E00040800000D2CE1980632CE8310060088022C52D8008208002522002888010E6CC81E6632C4F59BB4732867C619DCE987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8R,9R,10S,12S)-4-formyl-9-hydroxy-6-phenoxycarbonyloxy-8-(phenoxycarbonyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S,12S)-4-formyl-9-hydroxy-6-[oxo(phenoxy)methoxy]-8-[[oxo(phenoxy)methoxy]methyl]-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8<I>R</I>,9<I>R</I>,10<I>S</I>,12<I>S</I>)-4-formyl-9-hydroxy-6-phenoxycarbonyloxy-8-(phenoxycarbonyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-triene-11-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8R,9R,10S,12S)-4-formyl-9-hydroxy-6-phenoxycarbonyloxy-8-(phenoxycarbonyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8R,9R,10S,12S)-4-methanoyl-9-oxidanyl-6-phenoxycarbonyloxy-8-(phenoxycarbonyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S,12S)-6-carbophenoxyoxy-8-(carbophenoxyoxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H24N2O11/c1-37-26(33)31-22-14-30-21-12-17(15-32)13-23(41-28(35)40-19-10-6-3-7-11-19)24(21)20(29(36,42-30)25(22)31)16-38-27(34)39-18-8-4-2-5-9-18/h2-13,15,20,22,25,36H,14,16H2,1H3/t20-,22-,25-,29+,31?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LZECBTXAVZBWKA-HZQYAXLWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 576.13800959 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H24N2O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 576.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)OC5=CC=CC=C5)C=O)N(C2)O3)COC(=O)OC6=CC=CC=C6)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)N1[C@@H]2[C@H]1[C@]3([C@H](C4=C(C=C(C=C4OC(=O)OC5=CC=CC=C5)C=O)N(C2)O3)COC(=O)OC6=CC=CC=C6)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 150 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 576.13800959 42 4 4 0 0 0 0 0 1 -1