10789040 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 8 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 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 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 11 14 14 38 19 26 20 42 19 21 22 43 30 31 30 12 13 19 16 18 13 14 32 16 33 15 17 20 21 34 35 18 22 23 36 37 39 24 25 40 25 41 30 27 28 29 44 45 46 47 48 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 2 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 10 13 14 32 1 1 13 10 16 12 33 2 1 14 1 12 2 15 2 1 15 14 20 17 21 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 6.5873 6.8063 3.3882 7.0441 4.8242 8.4274 10.4876 12.0431 10.6929 4.945 7.3239 5.8441 5.015 7.0651 8.3368 5.2907 9.1139 8.7556 4.3858 7.8828 8.8814 10.1401 9.3985 10.8018 10.4285 2.829 2.2698 2 3.6581 11.0549 12.6695 6.2167 4.3104 5.2856 4.6764 8.0222 7.422 7.2447 9.5006 9.1697 11.4138 7.0765 11.0988 1.7558 1.9232 2.7838 2.3467 1.486 1.6533 3.3114 4.1721 4.0048 13.1528 13.0578 12.1861 2.2372 -0.6773 -1.7751 -1.9416 -2.7436 -2.2357 -0.9931 2.3484 3.4332 -1.0158 1.2546 -0.577 -0.0178 0.2886 -0.506 0.9434 0.1233 1.0569 -1.8448 -1.397 -1.3447 -0.0555 1.8764 0.749 1.7214 -2.6041 -3.4332 -2.0449 -3.1633 2.501 3.1279 -1.341 0.4575 1.5634 1.0272 -2.0011 -0.9821 -1.1157 -1.3122 2.4526 0.6496 -2.5608 -1.0972 -3.0865 -3.9472 -3.7799 -1.5309 -1.6982 -2.5589 -3.6773 -3.51 -2.6493 2.7396 3.6112 3.5162 6 6 6 5 8 8 8 8 8 8 12 13 14 15 17 17 18 22 23 24 32 33 2 21 18 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 785 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 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00040800000E6CE1980632CE8310060088022CD2D8008200002522002088010E6CC80A7636C2F59B9C710867E619D8F987FED9F39FC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O11-tert-butyl O4-methyl (8R,9S,10S,12S)-8-formyl-6,9-dihydroxy-8-(hydroxymethyl)-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-formyl-6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid O11-tert-butyl ester O4-methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-<I>O</I>-<I>tert</I>-butyl 4-<I>O</I>-methyl (8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>)-8-formyl-6,9-dihydroxy-8-(hydroxymethyl)-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 11-O-tert-butyl 4-O-methyl (8R,9S,10S,12S)-8-formyl-6,9-dihydroxy-8-(hydroxymethyl)-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 O11-tert-butyl O4-methyl (8R,9S,10S,12S)-8-(hydroxymethyl)-8-methanoyl-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-formyl-6,9-dihydroxy-8-methylol-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid O11-tert-butyl ester O4-methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H24N2O9/c1-18(2,3)30-17(27)22-12-7-21-11-5-10(16(26)29-4)6-13(25)14(11)19(8-23,9-24)20(28,31-21)15(12)22/h5-6,8,12,15,24-25,28H,7,9H2,1-4H3/t12-,15-,19-,20+,22?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CMFHZTPACHGRCP-RCJNOXTRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.14818035 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H24N2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C(=O)OC)N(C2)O3)(CO)C=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1[C@@H]2[C@H]1[C@@]3([C@](C4=C(C=C(C=C4O)C(=O)OC)N(C2)O3)(CO)C=O)O 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 2021.05.07 436.14818035 31 4 4 0 0 0 0 0 1 -1