5288674 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 84 85 86 87 88 89 90 91 92 8 8 8 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 24 25 25 26 27 27 27 28 28 29 29 29 30 31 32 33 33 33 34 34 35 35 36 36 37 39 39 40 40 40 41 42 42 42 43 43 43 44 44 44 13 27 16 60 25 38 28 40 26 31 37 38 24 33 69 30 37 74 35 42 43 38 91 92 14 16 45 15 46 47 18 19 48 17 49 21 22 50 20 51 52 53 54 55 24 26 23 56 57 58 59 25 29 31 28 61 30 62 63 64 34 65 66 67 68 32 32 70 35 71 72 36 73 75 76 41 77 39 41 44 78 79 80 81 82 83 84 85 86 87 88 89 90 1 1 1 1 1 1 1 1 2 2 2 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 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 1 14 16 45 1 1 15 14 18 19 48 1 1 16 2 13 17 49 1 1 17 16 22 21 50 2 1 25 3 23 28 61 1 1 28 4 34 25 65 2 1 21 17 56 23 29 25 2 1 34 28 73 36 41 77 1 1 39 37 44 41 81 36 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 84 85 86 87 88 89 90 91 92 8.0833 8.0177 4.269 6.8671 9.4651 12.9292 10.3312 3.403 12.9292 9.4651 15.5273 2.5369 8.3421 9.308 10.1741 7.635 6.635 11.1972 9.9846 11.1972 6.135 6.135 5.135 12.0632 5.135 10.3312 7.1174 6.001 4.4279 10.3312 12.0632 11.1972 13.7953 6.001 14.6613 6.8671 9.4651 3.403 8.5991 6.8671 7.7331 16.3933 15.5273 8.5991 8.7805 9.7464 8.998 10.6354 8.2431 6.945 11.3196 11.8141 9.3759 9.8672 10.5934 6.445 5.5981 5.825 6.672 8.6324 5.135 6.9569 6.5185 7.2778 6.538 3.9895 3.9895 4.8663 12.9292 11.1972 14.1938 13.3967 5.4641 8.9282 14.2628 15.0598 6.8671 6.2471 6.8671 7.4871 7.7331 16.0833 16.9303 16.7033 16.1473 15.5273 14.9073 9.2191 8.5991 7.9791 2 2.5369 -3.1401 -0.5432 0.8989 0.3989 -1.1011 0.8989 2.3989 -0.6011 -1.1011 0.8989 -0.6011 0.8989 -2.1742 -1.9154 -2.4154 -1.4671 -1.4671 -2.1011 -3.3973 -1.1011 -0.6011 -2.3331 -0.6011 -0.6011 0.3989 -0.6011 -3.3989 0.8989 -1.3082 0.3989 0.3989 0.8989 -0.6011 1.8989 -1.1011 2.3989 1.8989 0.3989 2.3989 -0.6011 1.8989 -1.1011 0.3989 3.3989 -2.6126 -1.477 -1.3784 -2.8296 -1.3461 -2.004 -2.7089 -2.0396 -3.2798 -4.006 -3.5147 -0.0641 -2.0231 -2.87 -2.6431 -0.4623 1.0189 -2.8001 -3.5594 -3.9978 1.2089 -0.8698 -1.7466 -1.7466 -1.7211 1.5189 -0.1261 -0.1261 2.2089 0.5889 -1.576 -1.576 3.0189 -0.6011 -1.2211 -0.6011 1.2789 -1.638 -1.4111 -0.5641 0.3989 1.0189 0.3989 3.3989 4.0189 3.3989 0.5889 1.5189 6 5 5 5 6 6 13 15 16 17 25 28 1 19 2 22 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1230 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBC00000000000000000000000000000000000000200000000000000000000000001E00100800000D1CE18006020803C006008802A552580080000020020008088188004909541200A1201C500004D4008BA1C398C8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbamic acid [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4<I>E</I>,6<I>Z</I>,8<I>S</I>,9<I>S</I>,10<I>E</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,16<I>R</I>)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbamic acid [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-3,20,22-triketo-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KUFRQPKVAWMTJO-LMZWQJSESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 616.34721450 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H48N4O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 616.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 170 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 616.34721450 44 6 6 0 3 3 0 0 1 -1