44634694 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 17 18 46 1 1 15 2 12 16 47 1 1 16 15 21 19 48 2 1 23 3 22 27 59 1 1 27 4 32 23 63 2 1 19 16 54 22 28 23 2 1 32 27 69 34 39 73 3 1 38 35 41 39 34 77 1 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 6.9109 7.3929 10.6338 6.1697 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 7.3335 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 5.9449 3.5938 3.1554 3.9147 10.6338 8.9017 5.7654 6.6328 11.8983 11.1013 7.2506 7.8954 7.5955 6.7716 8.5726 12.3658 8.5917 9.4387 9.2117 2 2.7593 13.7688 13.2319 -2.8172 -0.9345 2.77 2.0629 -1.7196 0.5465 1.5465 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 2.9692 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 1.7018 1.4371 0.6777 0.2393 -2.0735 1.1665 3.7261 0.2365 -0.4786 -0.4786 4.1612 2.7072 3.5312 3.2313 3.3565 -2.0735 1.0096 1.2365 2.0834 3.0579 3.8172 -1.2635 -0.3335 6 6 5 5 6 6 1 12 14 15 16 23 27 32 1 18 2 21 3 4 34 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 [(4Z,8S,9S,10E,12S,13R,14S,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 2.6.6 LexiChem openeye.com 2019.06.18 carbamic acid [(4Z,8S,9S,10E,12S,13R,14S,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 2.6.6 LexiChem openeye.com 2019.06.18 [(4<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>)-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 [(4Z,8S,9S,10E,12S,13R,14S,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 2.6.6 LexiChem openeye.com 2019.06.18 [(4Z,8S,9S,10E,12S,13R,14S,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 2.6.6 LexiChem openeye.com 2019.06.18 carbamic acid [(4Z,8S,9S,10E,12S,13R,14S,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 1.0.5 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+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AYUNIORJHRXIBJ-XHFAVTTMSA-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 2 1 0 1 -1