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12 1 1 8 7 9 13 16 1 1 9 3 4 8 39 1 1 10 5 6 7 40 1 1 14 3 17 18 45 1 1 18 1 21 14 48 2 1 34 26 68 35 69 36 2 1 36 35 70 37 71 38 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 8.3379 6.0485 6.9787 5.5409 8.5898 6.7165 7.4787 6.5778 6.3552 7.5726 7.8274 8.3797 5.5838 7.9787 7.6049 5.7082 8.6022 8.4126 5.0046 9.0876 9.2388 5.778 9.6135 4.7418 10.1055 5.3167 9.0172 9.6727 9.8022 10.3702 4.8863 3.836 3.9087 4.3606 4.1364 3.1803 2.9561 2 6.1661 7.7498 8.2812 8.3647 5.0054 5.7012 8.8234 8.2232 7.8304 9.0569 4.5834 4.51 6.7652 9.7623 4.7074 10.5456 8.4566 9.2821 9.5777 10.2313 9.9417 9.1141 9.2899 10.1514 10.3144 10.9671 4.935 3.2805 3.3951 3.9068 4.5901 2.7265 3.4098 2.1817 1.4072 1.8183 2.2576 1.8037 0.3595 0.1477 -3.0598 -3.462 -1.8312 -1.3973 -0.4224 -2.8686 -1.1121 -1.3973 -1.4096 0.3595 -0.1371 -1.9707 -0.4224 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Xemistry GmbH 2021.05.07 00000371F07FB000000000000000000000001200000162C000003C788100058B000058B14000001E00100000000E7CE1980633C083C004008802255250008200002102000888800864C88A2022C091918720086ED703D8C9A790D0F30F80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyl-2-oxiranyl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]-1-hexa-2,4-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>,4<I>E</I>)-1-[(2<I>S</I>,6<I>R</I>,14<I>R</I>,22<I>R</I>,25<I>S</I>)-25-[(2<I>R</I>)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.0<SUP>2,6</SUP>.0<SUP>6,22</SUP>.0<SUP>7,12</SUP>.0<SUP>14,22</SUP>.0<SUP>16,21</SUP>]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H36N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h5-15,26-29,33H,16-19H2,1-4H3/b6-5+,15-7+/t26-,27+,28+,29+,31-,32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XZFSMUXVAYCHFO-RPCCRITPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.28382640 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H36N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC=CC(=O)N1CCC23C1N4CCC25C(NC6=CC=CC=C36)N(C7=CC=CC(=C57)C4C8C(O8)(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/C=C/C(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](NC6=CC=CC=C36)N(C7=CC=CC(=C57)[C@H]4[C@@H]8C(O8)(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.28382640 38 6 6 0 2 2 0 0 1 -1