13851765 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 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 22 8 12 12 32 17 23 18 35 22 23 10 11 26 13 16 23 37 38 11 12 24 13 25 14 27 28 15 17 29 16 18 19 30 31 20 21 33 21 34 22 36 1 1 1 1 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 10 7 11 12 24 1 1 11 7 13 10 25 2 1 12 1 2 10 14 3 1 14 12 17 15 29 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 4.0863 4.3052 6.7791 7.9866 9.5421 5.9928 2.444 4.8229 7.7224 3.343 2.514 4.5641 2.7896 5.8358 6.6129 6.2545 5.8881 7.6391 6.8975 8.3008 7.9275 8.5538 6.8314 3.6148 2 2.0973 2.7846 2.1753 6.4022 5.2727 5.7068 4.7436 6.6686 8.9128 8.5978 8.3294 7.7549 8.2424 2.7129 -0.2016 -1.4829 -0.5174 2.8241 -3.0262 -0.5401 1.7303 -2.9355 -0.1013 0.4579 0.7644 1.4192 -0.0303 0.5991 1.5326 -1.0289 0.4203 2.3521 1.2247 2.1971 2.9767 -2.4815 -0.6585 0.8046 -1.0541 2.0391 1.503 -0.2824 -0.9533 -1.6218 -0.64 2.9284 1.1253 -0.6215 3.5547 -3.5547 -2.5978 5 5 3 6 8 8 8 8 8 8 10 11 12 14 15 15 16 18 19 20 7 7 2 17 16 18 19 20 21 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07338000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CE1980630CE82D0060088022C52D8008200002522002088810E6CC90A6632C2D5939C710867D019D8D987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(8R,10S,12S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbamic acid [(8R,10S,12S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl 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>)-4-formyl-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-trien-8-yl]methyl carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(8R,10S,12S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(8R,10S,12S)-4-methanoyl-6,9-bis(oxidanyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbamic acid [(8R,10S,12S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H15N3O6/c15-13(20)22-5-7-11-9(1-6(4-18)2-10(11)19)17-3-8-12(16-8)14(7,21)23-17/h1-2,4,7-8,12,16,19,21H,3,5H2,(H2,15,20)/t7-,8-,12-,14?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XVPSPMLUMQEEIU-JPJPOWIGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.09608521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H15N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C(N2)C3(C(C4=C(N1O3)C=C(C=C4O)C=O)COC(=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@H]2[C@H](N2)C3([C@H](C4=C(N1O3)C=C(C=C4O)C=O)COC(=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.09608521 23 4 3 1 0 0 0 0 1 -1