177015 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 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 25 27 28 28 29 29 30 30 30 10 27 21 28 24 28 23 29 26 29 27 9 17 20 9 10 11 14 12 31 13 32 16 18 15 19 15 33 34 35 36 37 22 17 21 38 39 25 40 23 41 42 43 44 24 26 45 26 25 46 30 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 8 9 11 10 14 2 1 9 7 8 12 31 1 1 10 1 13 8 32 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 3.7319 7.1572 5.7119 8.1581 6.6526 2.8486 7.2342 5.5021 6.3682 4.5921 5.5021 6.3842 4.5841 4.6361 5.4862 6.3682 7.2342 4.5921 7.3361 8.1002 6.3842 5.4778 7.3529 5.4862 4.5841 6.4174 2.8602 6.7426 7.7261 2 7.1075 4.0522 3.9741 4.3705 4.9461 4.0992 4.3261 7.8448 7.4462 4.0588 7.867 7.7902 8.6371 8.4102 4.9397 4.046 7.3336 6.6185 7.6021 8.3172 2.3162 1.4667 1.6838 0.34 3.5673 4.4167 -3.5278 -4.4125 -1.1499 0.3368 0.3368 -0.1632 -0.17 1.3368 -1.2047 -1.2116 0.8368 -1.7324 1.8368 1.3368 1.8437 -1.7253 -0.1632 2.8783 -2.8174 -2.8102 3.4061 2.8853 -3.3599 -0.15 4.5161 -4.5161 0.36 -0.5825 -0.4748 -1.1008 -1.7937 1.3738 1.1468 0.2999 1.2292 1.9194 1.5275 -1.405 -0.7001 -0.4732 0.3738 -3.1253 3.1932 4.7033 5.1235 -5.1235 -4.7033 0.8933 0.6762 -0.1733 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 11 12 12 15 16 18 19 21 22 23 24 14 31 1 16 18 15 19 22 21 25 23 24 26 26 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 703 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000001224000003C60C1000000000048F14000001E00000000000E3CE19807320E83000400880220D208008208002020000888000E8C881D262284B11BA6302A66C0118EA807B0F0FF0FA000010000184000C000068400348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>R</I>,12<I>S</I>,13<I>R</I>)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>14,22</SUP>.0<SUP>17,21</SUP>]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PUHCFWFODBLSAP-WWNPGLIZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.15253745 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H23NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O[C@H]1CC2=CC3=C(C=C2[C@@H]4[C@]1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.15253745 30 3 3 0 0 0 0 0 1 -1