11338803 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 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 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 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 21 21 22 23 23 24 24 25 26 26 26 29 29 29 11 15 15 37 20 26 21 28 20 22 40 27 29 27 28 13 14 20 16 19 28 44 45 14 15 30 16 31 17 32 33 18 21 34 19 22 23 35 36 25 24 38 25 27 39 41 42 43 46 47 48 1 1 1 1 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 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 13 10 14 15 30 1 1 14 10 16 13 31 2 1 15 1 13 2 17 2 1 17 15 21 18 34 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 5.7583 5.9772 2.5592 8.4511 3.9951 9.6586 11.2141 9.8639 7.6647 4.116 6.4949 9.3944 5.015 4.186 6.236 4.4616 7.5077 8.2849 7.9265 3.5568 7.5601 9.3111 8.5695 9.5995 9.9728 2 10.2258 8.5034 11.8404 5.3876 3.4813 4.4566 3.8473 8.0741 6.9447 7.3788 6.4156 8.3406 10.5848 10.2698 1.486 1.6533 2.514 9.4269 9.9144 12.3238 12.2288 11.3571 2.5358 -0.3787 -1.4765 -1.66 -2.445 -0.6945 2.647 3.7318 -3.2033 -0.7172 1.5532 -3.1126 -0.2784 0.2808 0.5873 1.2421 -0.2074 0.4219 1.3555 -1.5462 -1.206 0.2431 2.175 2.02 1.0476 -2.3055 2.7996 -2.6586 3.4265 -1.0424 0.7561 1.862 1.3258 -0.4596 -1.1304 -1.7989 -0.8171 2.7512 0.9482 -0.7986 -1.9588 -2.8195 -2.6522 -3.7318 -2.775 3.0382 3.9098 3.8148 6 6 6 6 8 8 8 8 8 8 13 14 15 17 18 18 19 22 23 24 30 31 2 21 19 22 23 25 24 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 720 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CE1980632CE83500600880224D258008200002522002088010E6CC90A6632C2F59B9C710867C619D8F987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (8R,9S,10S,12S)-8-(carbamoyloxymethyl)-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,10S,12S)-8-(carbamoyloxymethyl)-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>)-8-(carbamoyloxymethyl)-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-triene-4,11-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (8R,9S,10S,12S)-8-(carbamoyloxymethyl)-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (8R,9S,10S,12S)-8-(aminocarbonyloxymethyl)-6,9-bis(oxidanyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,10S,12S)-8-(carbamoyloxymethyl)-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19N3O9/c1-26-14(22)7-3-9-12(11(21)4-7)8(6-28-15(18)23)17(25)13-10(5-19(9)29-17)20(13)16(24)27-2/h3-4,8,10,13,21,25H,5-6H2,1-2H3,(H2,18,23)/t8-,10-,13-,17-,20?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RSQDRHOIODHQQT-DJRXELOMSA-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 2021.05.07 409.11212919 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19N3O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC2=C(C(C3(C4C(N4C(=O)OC)CN2O3)O)COC(=O)N)C(=C1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC2=C([C@@H]([C@]3([C@@H]4[C@@H](N4C(=O)OC)CN2O3)O)COC(=O)N)C(=C1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 161 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.11212919 29 4 4 0 0 0 0 0 1 -1