10694761 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 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 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 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 20 20 21 22 22 23 23 23 24 24 24 25 25 26 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 10 13 13 20 17 20 19 27 19 21 48 31 32 31 11 12 19 15 18 12 13 33 15 34 14 16 17 35 36 37 18 21 38 39 22 23 24 25 26 40 41 42 43 44 45 46 26 47 31 28 29 30 49 50 51 52 53 54 55 56 57 58 59 60 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 11 9 12 13 33 1 1 12 9 15 11 34 2 1 13 1 11 2 14 2 1 14 13 17 16 35 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 6.4162 6.9341 5.1503 10.4153 9.7524 4.0732 2.6057 3.9839 8.698 6.7822 7.7061 8.0888 6.7822 5.8584 7.7061 5.4757 5.0223 5.8584 9.6219 6.1126 4.4452 5.2371 5.7335 6.7245 3.8047 4.2033 11.3392 12.263 11.7218 10.9565 3.5976 2 7.3808 8.4141 5.0731 8.3208 7.787 4.7431 4.4291 5.481 5.1598 5.4985 6.3072 6.234 7.1038 7.2149 3.1903 3.4595 12.0258 12.8358 12.5003 12.2946 11.9591 11.149 10.3837 10.7192 11.5293 2.4933 1.6245 1.5067 0.2764 -2.0606 -2.3025 -0.2911 -1.8913 -0.8037 2.5774 3.6264 -0.5171 1.583 -0.6475 0.2764 -1.0301 -0.6475 1.2003 0.2764 -1.2688 1.2003 -0.8998 -2.7011 0.1246 2.0364 -3.6264 -3.4921 0.946 1.9084 -0.6737 -1.0564 0.2501 -1.5976 2.704 3.373 -1.4328 1.0617 -0.3222 1.2812 1.815 -0.7152 -1.4491 2.6064 -3.3914 -4.2002 -3.8615 -3.8714 -3.9825 -3.1128 0.8627 -0.8917 -1.6292 -1.2937 -0.4836 0.0129 0.8229 0.4874 -1.3604 -2.1704 -1.8349 3.7486 3.8664 2.9975 5 5 5 6 8 8 8 8 8 8 11 12 13 14 16 16 18 21 22 25 33 34 2 35 18 21 22 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 812 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 1 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 00000371E07B3C000000000000000000000016000000000000003C5891000580160000B10000001E00040800000D6CE1980632CE83100600880224D258008200002522002088010E6CC81A6632C2F59BBF710867C619DCF987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O16-tert-butyl O10-methyl (1S,6R,15S,17S)-8-hydroxy-3,3-dimethyl-2,4,18-trioxa-13,16-diazapentacyclo[11.4.1.01,6.07,12.015,17]octadeca-7(12),8,10-triene-10,16-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,6R,15S,17S)-8-hydroxy-3,3-dimethyl-2,4,18-trioxa-13,16-diazapentacyclo[11.4.1.01,6.07,12.015,17]octadeca-7(12),8,10-triene-10,16-dicarboxylic acid O16-tert-butyl ester O10-methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 16-<I>O</I>-<I>tert</I>-butyl 10-<I>O</I>-methyl (1<I>S</I>,6<I>R</I>,15<I>S</I>,17<I>S</I>)-8-hydroxy-3,3-dimethyl-2,4,18-trioxa-13,16-diazapentacyclo[11.4.1.0<SUP>1,6</SUP>.0<SUP>7,12</SUP>.0<SUP>15,17</SUP>]octadeca-7(12),8,10-triene-10,16-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 16-O-tert-butyl 10-O-methyl (1S,6R,15S,17S)-8-hydroxy-3,3-dimethyl-2,4,18-trioxa-13,16-diazapentacyclo[11.4.1.01,6.07,12.015,17]octadeca-7(12),8,10-triene-10,16-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O16-tert-butyl O10-methyl (1S,6R,15S,17S)-3,3-dimethyl-8-oxidanyl-2,4,18-trioxa-13,16-diazapentacyclo[11.4.1.01,6.07,12.015,17]octadeca-7(12),8,10-triene-10,16-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,6R,15S,17S)-8-hydroxy-3,3-dimethyl-2,4,18-trioxa-13,16-diazapentacyclo[11.4.1.01,6.07,12.015,17]octadeca-7(12),8,10-triene-10,16-dicarboxylic acid O16-tert-butyl ester O10-methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N2O8/c1-20(2,3)30-19(27)24-14-9-23-13-7-11(18(26)28-6)8-15(25)16(13)12-10-29-21(4,5)31-22(12,32-23)17(14)24/h7-8,12,14,17,25H,9-10H2,1-6H3/t12-,14-,17-,22-,24?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OLFCHWGHXMYDFZ-FLRIASGESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.18456586 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(OCC2C3=C(C=C(C=C3O)C(=O)OC)N4CC5C(C2(O1)O4)N5C(=O)OC(C)(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(OC[C@H]2C3=C(C=C(C=C3O)C(=O)OC)N4C[C@H]5[C@@H]([C@@]2(O1)O4)N5C(=O)OC(C)(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.18456586 32 4 4 0 0 0 0 0 1 -1