73013484 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 15 13 43 2 1 14 13 17 18 46 1 1 15 2 16 12 47 2 1 16 15 19 21 48 1 1 23 3 27 22 59 2 1 27 4 23 32 63 1 1 19 16 54 22 23 28 3 1 32 27 69 34 39 73 3 1 38 35 41 39 34 77 3 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 5.2684 7.0583 4.2719 6.3676 7.3929 10.6338 6.6697 3.0472 10.6338 7.1697 2.5989 6.1344 7.0004 7.8665 6.1344 5.4273 8.9017 8.3544 5.4273 8.9017 4.5034 4.7202 4.979 9.7678 8.0357 5.2684 5.9449 3.7543 8.0357 9.7678 8.9017 6.2038 11.4998 7.1697 7.1697 3.306 5.4614 8.0357 8.0357 12.3658 8.9017 13.2319 6.1344 6.6019 7.399 7.4097 6.2554 4.9118 8.8477 9.5211 8.9158 8.6174 7.7929 6.0001 4.2662 3.9306 4.7407 7.1392 4.3801 4.6484 5.2684 5.8884 6.5626 3.5938 3.1554 3.9147 10.6338 8.9017 5.7654 6.6328 11.8983 11.1013 7.2506 5.1993 4.8995 5.7235 8.5726 12.3658 8.5917 9.4387 9.2117 2 2.7593 13.7688 13.2319 -2.8172 -0.9345 2.77 1.4155 -1.7196 0.5465 2.4125 1.5453 -1.4535 0.5465 3.2183 -2.3172 -2.8172 -2.3172 -1.3172 -0.6101 -2.4535 -1.2758 0.3899 -1.4535 -0.9928 1.097 2.0629 -0.9535 -0.9535 -3.8172 2.3218 0.8382 0.0465 0.0465 0.5465 3.2877 -0.9535 3.5465 1.5465 2.5112 0.9927 2.0465 3.0465 -1.4535 1.5465 -0.9535 -2.9372 -3.2922 -3.2922 -1.8979 -0.7091 -0.2656 -3.0711 -2.4805 -1.5389 -0.7144 -1.0128 0.6272 -0.42 -1.23 -1.5656 -0.3198 1.9025 -3.8172 -4.4372 -3.8172 2.3758 1.4371 0.6777 0.2393 -2.0735 1.1665 3.7261 0.2365 -0.4786 -0.4786 4.1612 1.5546 0.7306 0.4309 3.3565 -2.0735 1.0096 1.2365 2.0834 3.0579 3.8172 -1.2635 -0.3335 5 6 6 6 1 5 5 1 1 12 14 15 16 19 23 27 32 38 1 18 2 21 22 3 4 34 39 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 [(8R,9R,12R,13S,14R,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 [(8R,9R,12R,13S,14R,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 [(8<I>R</I>,9<I>R</I>,12<I>R</I>,13<I>S</I>,14<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 [(8R,9R,12R,13S,14R,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 [(8R,9R,12R,13S,14R,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 [(8R,9R,12R,13S,14R,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)/t17-,19-,24-,25-,27+,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AYUNIORJHRXIBJ-CUJAENFDSA-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]1C[C@H]([C@H]([C@@H](C=C([C@H]([C@@H](C=CC=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 6 0 3 0 3 0 1 -1