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2 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 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 9 10 13 43 1 1 9 1 8 11 44 1 1 12 5 22 23 49 1 1 26 24 37 36 63 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 83 6.6115 6.8186 8.6774 8.7596 7.1938 8.9856 5.0363 8.3186 7.6115 8.0598 7.9942 7.4526 9.2846 5.2455 6.1115 4.3795 6.1115 3.6425 4.3795 4.0476 5.2455 8.4185 6.7455 9.3683 9.5944 10.3598 5.7041 2.6144 3.4695 3.4527 5.2616 2 3.4614 2.422 4.3635 10.7425 10.9685 11.7339 10.1337 12.1166 10.5164 11.5078 8.4791 7.2671 8.2203 8.6798 8.0212 7.3889 6.8537 9.445 9.8834 9.1241 5.8015 6.6485 9.0362 8.4726 6.3071 6.3071 7.1839 9.1025 9.9718 10.0863 10.1225 5.2427 6.1182 6.1656 2.3683 2.9362 3.7119 5.802 1.3836 2.9233 2.0599 4.3659 9.2762 10.4767 11.346 11.4604 12.1113 9.519 12.7313 10.139 11.7451 -0.1781 -1.3371 -4.5418 2.5935 -2.3512 0.8763 -3.516 -0.8852 -0.1781 -1.8512 0.7457 -3.3171 -0.6264 -2.5442 -2.0442 -2.0442 -1.0442 -2.7112 -1.0442 -3.619 -0.5442 -3.5759 -4.0242 1.8002 0.0829 1.9307 -4.2603 -2.588 -0.5373 -4.4665 0.4973 -3.4216 0.5043 -4.3671 1.0251 2.8546 1.1373 2.9851 3.6479 3.909 4.5718 4.7023 -0.2864 0.3374 -2.45 -1.8512 1.3652 0.8799 -3.1566 -1.2253 -0.466 -0.0276 -1.5811 -1.3542 -3.5219 -2.9583 -3.5858 -4.4626 -4.4626 -0.2945 -0.409 0.4603 1.3579 -4.6743 -4.7218 -3.8462 -2.019 -0.8535 -5.0298 0.8011 -3.3549 0.8122 -4.8704 1.6451 -4.7023 0.7599 0.6454 1.5148 2.4932 3.567 3.9899 5.0637 5.2751 8 8 6 6 5 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 12 14 16 18 18 19 19 20 21 26 28 29 30 31 32 33 36 36 38 39 40 41 14 20 13 11 23 16 18 20 28 21 29 30 31 37 32 33 34 35 34 35 38 39 40 41 42 42 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 909 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07F38000000000000000000000000000001600000003060C000000000005801F400001E00000800000D3CE19E0632C0F30C1600A8032572540082802027022008D821B86CD80A76F2C0B5B997710866C601D8E90798D9F39E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[[(10S,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-2-phenyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[[(10S,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-methyl-2-phenylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[[(10<I>S</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>-methyl-2-phenylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[[(10S,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-methyl-2-phenylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[[(10S,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-2-phenyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[[(10S,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-2-phenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H41N3O4/c1-23-19-38(24(2)21-39)35(41)33-32(29-17-11-12-18-30(29)37(33)5)28-16-10-9-15-27(28)22-42-31(23)20-36(4)34(40)25(3)26-13-7-6-8-14-26/h6-18,23-25,31,39H,19-22H2,1-5H3/t23-,24-,25+,31-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZRNCNNBGZGRNEO-RXDUGQIKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.30970680 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H41N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.7 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)C(C)C4=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)[C@@H](C)C4=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 75 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.30970680 42 4 4 0 0 0 0 0 1 -1