15051727 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 7 7 7 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 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 22 23 25 25 25 26 26 26 27 27 27 28 28 28 9 13 13 37 18 24 19 41 23 25 23 26 24 11 12 31 14 17 24 42 43 12 13 29 14 30 15 32 33 16 18 34 17 19 20 35 36 22 21 38 22 23 39 40 27 44 45 28 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 11 8 12 13 29 3 1 12 8 11 14 30 3 1 13 1 2 11 15 3 1 15 13 16 18 34 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 3.989 4.208 6.6818 7.8894 9.4449 8.0946 5.8955 2.3467 4.7256 7.6252 3.2458 2.4167 4.4668 2.6924 5.7385 6.5156 6.1573 5.7908 7.5418 6.8002 7.8303 8.2035 8.4566 6.7342 10.0712 8.7209 11.0595 8.359 3.5621 1.8062 2 2.6873 2.0781 6.3049 5.1754 5.6095 4.6464 6.5714 8.8155 8.8449 8.5006 7.6576 8.1451 10.2708 9.5278 9.1295 9.2511 10.9648 11.6722 11.1541 8.9369 8.1346 7.781 1.6799 -1.2346 -2.5159 -1.5504 1.7911 2.8759 -4.0592 -1.5731 0.6973 -3.9685 -1.1343 -0.5751 -0.2686 0.3862 -1.0633 -0.4339 0.4996 -2.0619 -0.6127 1.3192 1.1641 0.1917 1.9437 -3.5145 2.5706 3.6555 2.418 4.5876 -1.6675 -0.4674 -2.0871 1.0062 0.47 -1.3154 -1.9863 -2.6548 -1.673 1.8954 0.0923 2.427 -1.6545 -4.5876 -3.6308 3.1576 2.8691 3.1891 3.9768 1.8053 2.3234 3.0308 4.8121 5.1656 4.3632 3 3 3 3 8 8 8 8 8 8 11 12 13 15 16 16 17 19 20 21 8 14 2 18 17 19 20 22 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CF1980732CE82D006008802244258008200002122002088800E6C891A6622C2F19BBE700867D019DCF807F0D0F30EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(diethoxymethyl)-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 [4-(diethoxymethyl)-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 [4-(diethoxymethyl)-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 [4-(diethoxymethyl)-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 [4-(diethoxymethyl)-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 [4-(diethoxymethyl)-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/C18H25N3O7/c1-3-25-16(26-4-2)9-5-12-14(13(22)6-9)10(8-27-17(19)23)18(24)15-11(20-15)7-21(12)28-18/h5-6,10-11,15-16,20,22,24H,3-4,7-8H2,1-2H3,(H2,19,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WUJYSJCBWNNCJC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.16925015 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H25N3O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(C1=CC2=C(C(C3(C4C(N4)CN2O3)O)COC(=O)N)C(=C1)O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(C1=CC2=C(C(C3(C4C(N4)CN2O3)O)COC(=O)N)C(=C1)O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.16925015 28 4 0 4 0 0 0 0 1 -1