60187253 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 17 17 18 18 19 19 19 20 20 21 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 30 32 32 33 34 34 35 36 36 37 37 38 38 39 39 40 40 41 10 19 16 23 73 31 36 31 11 12 16 15 21 25 13 30 31 10 11 14 42 13 43 44 45 23 24 46 47 48 49 50 51 16 17 18 20 21 26 22 52 53 22 27 28 29 54 55 56 57 58 59 60 61 32 62 34 63 33 64 35 65 66 67 68 33 69 70 35 71 72 37 38 39 74 40 75 41 76 41 77 78 1 1 2 1 1 1 1 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 1 2 1 1 1 2 1 1 1 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 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 9 10 11 14 42 1 1 10 1 13 9 43 2 1 12 6 23 24 46 1 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 6.6115 6.8186 8.6774 10.3598 8.7596 7.1938 5.0363 8.9856 8.3186 7.6115 8.0598 7.4526 7.9942 9.2846 5.2455 6.1115 4.3795 3.6425 6.1115 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 2.422 3.4614 4.3635 10.7425 10.1337 11.7339 10.5164 12.1166 11.5078 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 9.519 12.1113 10.139 12.7313 11.7451 -0.1781 -1.3371 -4.5418 1.9307 2.5935 -2.3512 -3.516 0.8763 -0.8852 -0.1781 -1.8512 -3.3171 0.7457 -0.6264 -2.5442 -2.0442 -2.0442 -2.7112 -1.0442 -1.0442 -3.619 -0.5442 -3.5759 -4.0242 -4.2603 -2.588 -0.5373 -4.4665 0.4973 0.0829 1.8002 -3.4216 -4.3671 0.5043 1.0251 2.8546 3.6479 2.9851 4.5718 3.909 4.7023 -0.2864 0.3374 -2.45 -1.8512 -3.1566 1.3652 0.8799 -1.2253 -0.466 -0.0276 -1.5811 -1.3542 -3.5219 -2.9583 -3.5858 -4.4626 -4.4626 -4.6743 -4.7218 -3.8462 -2.019 -0.8535 -5.0298 0.8011 -0.2945 -0.409 0.4603 -3.3549 -4.8704 0.8122 1.6451 -4.7023 3.567 2.4932 5.0637 3.9899 5.2751 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 10 12 15 17 18 18 20 20 21 22 26 27 28 29 32 34 36 36 37 38 39 40 15 21 14 13 24 17 18 21 26 22 27 28 29 32 34 33 35 33 35 37 38 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 881 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001600000003060C000000000005801F400001E00000800000D3CE19E0632CEF30C1600A80325725C0082882027222008D821BE6CD80E76F2C4B5BB9F732866C611D8E90798D9F39E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phenyl N-[[(10R,11R)-13-[(1R)-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]-N-methyl-carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(10R,11R)-13-[(2R)-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]-N-methylcarbamic acid phenyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phenyl <I>N</I>-[[(10<I>R</I>,11<I>R</I>)-13-[(2<I>R</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]-<I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phenyl N-[[(10R,11R)-13-[(2R)-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]-N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phenyl N-[[(10R,11R)-11,16-dimethyl-14-oxidanylidene-13-[(2R)-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]-N-methyl-carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(10R,11R)-13-[(1R)-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]-N-methyl-carbamic acid phenyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H37N3O5/c1-22-18-36(23(2)20-37)32(38)31-30(27-16-10-11-17-28(27)35(31)4)26-15-9-8-12-24(26)21-40-29(22)19-34(3)33(39)41-25-13-6-5-7-14-25/h5-17,22-23,29,37H,18-21H2,1-4H3/t22-,23-,29+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VZQQNANUZHYWQW-SGQNLQFHSA-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 2021.05.07 555.27332129 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H37N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.7 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)OC4=CC=CC=C4)C5=CC=CC=C5N2C)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)OC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.27332129 41 3 3 0 0 0 0 0 1 -1