68493777 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 1 1 14 13 18 17 46 2 1 15 2 12 16 47 1 1 16 15 21 19 48 2 1 23 3 27 22 59 2 1 27 4 32 23 63 2 1 19 16 54 22 28 23 2 1 32 27 69 34 73 39 2 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 7.0256 7.5256 4.1114 4.6291 8.6681 12.1322 9.5342 3.6632 12.1322 8.6681 2.4384 7.5256 8.5256 9.3917 7.0256 6.0256 10.4002 9.25 5.5256 10.4002 5.5256 5.7845 5.0774 11.2662 9.5342 7.5256 5.3362 6.7504 9.5342 11.2662 10.4002 6.3021 12.9983 6.8021 8.6681 3.4043 4.8879 7.8021 7.8021 13.8643 7.46 14.7303 7.8356 9.0006 8.3652 9.8934 7.6456 5.4056 10.5862 11.013 8.6363 9.1622 9.8638 4.911 4.9887 5.2156 6.0626 8.1456 4.639 6.9887 7.8356 8.0626 5.4966 6.9109 7.3493 6.5899 12.1322 10.4002 6.2751 8.1312 13.3968 12.5997 6.4921 5.4868 5.0484 4.289 8.2405 13.8643 6.8774 7.248 8.0427 2 2.2779 15.2672 14.7303 -3.022 -0.4239 0.9903 2.9221 -1.1601 0.8399 2.3399 2.6633 -1.1601 0.8399 1.4386 -2.156 -2.156 -2.656 -1.29 -1.29 -2.1601 -3.6459 -0.4239 -1.1601 -2.156 0.542 1.2491 -0.6601 -0.6601 -3.888 2.215 0.8008 0.3399 0.3399 0.8399 2.4738 -0.6601 3.3399 1.8399 1.6974 3.888 2.3399 3.3399 -1.1601 1.4002 -0.6601 -2.6929 -1.7575 -2.7549 -3.0202 -1.29 -1.29 -2.7516 -2.0661 -3.5581 -4.2597 -3.7337 -0.5049 -1.846 -2.6929 -2.466 -0.4239 1.6875 -4.198 -4.425 -3.578 2.8139 0.2019 0.9613 1.3997 -1.7801 1.4599 1.8544 0.5299 -0.1852 -0.1852 3.8768 3.7276 4.4869 4.0485 3.7783 -1.7801 1.6122 0.8176 1.1881 1.877 0.8397 -0.9701 -0.0401 6 6 5 5 5 5 12 14 15 16 23 27 1 18 2 21 3 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3C00000000000000000000000000000000000000200000000000000000000000001E00100800000D1CE18006020802C006008802A552580080000020020008088188004909141200A1200C500004D4008BA1C398C8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(4E,6E,8S,9R,10E,12S,13R,14S,16S)-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 2.6.6 LexiChem openeye.com 2019.06.18 carbamic acid [(4E,6E,8S,9R,10E,12S,13R,14S,16S)-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 2.6.6 LexiChem openeye.com 2019.06.18 [(4<I>E</I>,6<I>E</I>,8<I>S</I>,9<I>R</I>,10<I>E</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,16<I>S</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 2.6.6 LexiChem openeye.com 2019.06.18 [(4E,6E,8S,9R,10E,12S,13R,14S,16S)-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 2.6.6 LexiChem openeye.com 2019.06.18 [(4E,6E,8S,9R,10E,12S,13R,14S,16S)-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 2.6.6 LexiChem openeye.com 2019.06.18 carbamic acid [(4E,6E,8S,9R,10E,12S,13R,14S,16S)-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 1.0.5 InChI iupac.org 2019.06.18 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+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AYUNIORJHRXIBJ-CYQGCJGESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.30501534 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H43N3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 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 2.1.5 OEChem openeye.com 2019.06.18 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)NCC=C)\C)OC)OC(=O)N)\C)C)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.30501534 42 6 6 0 3 3 0 0 1 -1