71296110 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 8 8 8 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 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 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 26 26 27 27 28 28 28 29 30 31 32 32 33 33 33 34 34 35 37 37 37 38 38 39 40 40 41 41 41 42 42 12 26 15 58 23 36 27 37 25 30 35 36 24 33 67 29 35 70 36 82 83 13 15 43 14 44 45 17 18 46 16 47 19 21 48 20 49 50 51 52 53 22 54 24 25 55 56 57 23 28 27 59 30 29 60 61 62 32 63 64 65 66 31 31 68 34 69 40 71 72 39 73 38 74 75 76 39 41 77 42 78 79 80 81 84 85 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 12 1 13 15 43 3 1 14 13 17 18 46 1 1 15 2 12 16 47 1 1 16 15 19 21 48 1 1 23 3 22 27 59 3 1 27 4 32 23 63 2 1 19 16 54 22 28 23 2 1 32 27 69 34 39 73 1 1 38 35 41 39 77 34 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 8.0833 8.0177 4.269 6.8671 9.4651 12.9292 10.3312 3.403 12.9292 9.4651 2.5369 8.3421 9.308 10.1741 7.635 6.635 11.1972 9.9846 6.135 11.1972 6.135 5.135 5.135 12.0632 10.3312 7.1174 6.001 4.4279 10.3312 12.0632 11.1972 6.001 13.7953 6.8671 9.4651 3.403 6.8671 8.5991 7.7331 14.6613 8.5991 15.5273 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 5.4641 8.9282 14.1938 13.3967 6.8671 6.2471 6.8671 7.4871 7.7331 14.6613 9.2191 8.5991 7.9791 2 2.5369 16.0643 15.5273 -3.1401 -0.5432 0.8989 0.3989 -1.1011 0.8989 2.3989 -0.6011 -1.1011 0.8989 0.8989 -2.1742 -1.9154 -2.4154 -1.4671 -1.4671 -2.1011 -3.3973 -0.6011 -1.1011 -2.3331 -0.6011 0.3989 -0.6011 -0.6011 -3.3989 0.8989 -1.3082 0.3989 0.3989 0.8989 1.8989 -0.6011 2.3989 1.8989 0.3989 -0.6011 2.3989 1.8989 -1.1011 3.3989 -0.6011 -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 2.2089 0.5889 -0.1261 -0.1261 3.0189 -0.6011 -1.2211 -0.6011 1.2789 -1.7211 3.3989 4.0189 3.3989 0.5889 1.5189 -0.9111 0.0189 3 5 5 6 3 6 12 14 15 16 23 27 1 18 2 21 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 1210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00000000000000000000000000000000000000200000000000000000000000001E00100800000D1CE18006020802C006008802A552580080000020020008088188004909141200A1200C500004D4008BA1C398C8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4E,6Z,8S,10E,12R,13R,16R)-19-(allylamino)-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,10E,12R,13R,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-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>,10<I>E</I>,12<I>R</I>,13<I>R</I>,16<I>R</I>)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-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,10E,12R,13R,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-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,10E,12R,13R,16R)-8,14-dimethoxy-4,10,12,16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-19-(prop-2-enylamino)-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,10E,12R,13R,16R)-19-(allylamino)-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/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19-,24+,25?,27-,29?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AYUNIORJHRXIBJ-LKADPNSJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 585.30501534 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H43N3O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 585.7 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)NCC=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]1CC([C@@H]([C@@H](/C=C(/C([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 166 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 585.30501534 42 6 4 2 3 3 0 0 1 824