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1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 12 13 16 45 1 1 12 1 15 11 46 2 1 14 7 26 25 49 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 75 76 77 78 79 80 81 82 6.6115 6.8186 8.6774 8.7596 13.0528 12.073 7.1938 5.0363 8.9856 10.3598 8.3186 7.6115 8.0598 7.4526 7.9942 9.2846 5.2455 6.1115 4.3795 6.1115 3.6425 4.3795 4.0476 5.2455 8.4185 6.7455 5.7041 2.6144 3.4695 3.4527 5.2616 9.5944 9.3683 2 3.4614 2.422 4.3635 10.7425 11.7339 10.1337 12.1166 11.5078 10.5164 13.0259 8.4791 7.2671 8.2203 8.6798 6.8537 8.0212 7.3889 9.445 9.8834 9.1241 5.8015 6.6485 9.0362 8.4726 6.3071 6.3071 7.1839 5.2427 6.1182 6.1656 2.3683 2.9362 3.7119 5.802 9.1025 9.9718 10.0863 1.3836 2.0599 2.9233 4.3659 9.2762 10.7372 12.1113 9.519 10.139 13.644 13.1391 -0.587 -1.746 -4.9507 2.1846 3.8343 5.1112 -2.7601 -3.9249 0.4674 1.5218 -1.2941 -0.587 -2.2601 -3.726 0.3368 -1.0353 -2.9531 -2.4531 -2.4531 -1.4531 -3.1201 -1.4531 -4.0279 -0.9531 -3.9848 -4.4331 -4.6692 -2.9969 -0.9462 -4.8754 0.0885 -0.326 1.3913 -3.8304 0.0954 -4.776 0.6162 2.4457 2.5762 3.239 3.5001 4.2934 4.1629 4.828 -0.6953 -0.0715 -2.8589 -2.2601 -3.5655 0.9563 0.471 -1.6342 -0.8749 -0.4364 -1.99 -1.7631 -3.9308 -3.3672 -3.9947 -4.8715 -4.8715 -5.0832 -5.1306 -4.2551 -2.4279 -1.2624 -5.4386 0.3922 -0.7034 -0.8179 0.0515 -3.7638 -5.2793 0.4033 1.2362 -5.1112 1.0299 2.0843 3.1581 4.6548 4.7796 5.4376 8 8 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 14 17 19 21 21 22 22 23 24 28 29 30 31 34 35 38 38 39 40 41 42 17 23 16 15 26 19 21 23 28 24 29 30 31 34 35 36 37 36 37 39 40 41 43 42 43 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000001624000003060C000000000005801F400001E00100800000D3CE19E0733CEF3CC1600A8032572540082882027222008D821BEECD89F76F2C4B5BBB7712A6ED61BDEE927B8D9F39E80400002001240000080000400248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzodioxol-5-yl)-1-[[(10<I>R</I>,11<I>R</I>)-13-[(2<I>S</I>)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.0<SUP>2,7</SUP>.0<SUP>17,22</SUP>]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-11,16-dimethyl-14-oxidanylidene-13-[(2S)-1-oxidanylpropan-2-yl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-14-keto-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H38N4O6/c1-21-16-38(22(2)18-39)33(40)32-31(26-11-7-8-12-27(26)37(32)4)25-10-6-5-9-23(25)19-42-30(21)17-36(3)34(41)35-24-13-14-28-29(15-24)44-20-43-28/h5-15,21-22,30,39H,16-20H2,1-4H3,(H,35,41)/t21-,22+,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KFLLAZWDLYDTFJ-DGIFUFQNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.27913494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H38N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)[C@@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.27913494 44 3 3 0 0 0 0 0 1 -1