71308206 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 8 8 8 8 8 8 8 8 8 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 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 5 6 7 8 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 20 21 21 22 22 23 23 24 25 26 26 26 27 27 28 28 28 29 30 31 32 32 33 33 35 36 36 36 37 37 37 38 38 39 40 40 40 12 26 15 56 23 34 24 36 27 37 25 30 34 35 29 35 67 34 79 80 13 15 41 14 42 43 17 18 44 16 45 19 20 46 21 47 48 49 50 51 22 52 53 54 55 24 25 23 28 27 57 30 29 58 59 60 32 61 62 63 64 31 31 65 33 66 39 68 38 69 70 71 72 73 74 39 40 75 76 77 78 1 1 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 2 1 1 1 1 2 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 1 1 1 12 1 13 15 41 1 1 14 13 17 18 44 1 1 15 2 12 16 45 1 1 16 15 20 19 46 2 1 23 3 22 27 57 1 1 27 5 32 23 61 2 1 19 16 52 22 23 28 1 1 32 27 66 33 39 68 3 1 38 35 40 39 75 33 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 7.2828 8.1138 4.2091 12.4505 6.7464 8.8524 12.4505 3.5463 9.8524 8.9864 2.4919 7.9899 8.9558 9.6629 7.7311 6.865 10.7184 9.1402 5.999 6.365 10.7184 5.133 5.133 11.5844 9.8524 7.5416 5.8401 4.267 9.8524 11.5844 10.7184 5.5813 6.2884 3.4158 8.9864 13.3165 7.5656 8.1203 7.2543 8.1203 7.391 8.6938 9.4637 9.9298 8.3497 7.3034 10.7724 11.3378 9.6687 8.8161 8.6116 5.999 6.902 6.055 5.8281 7.7363 4.6175 6.9427 7.7021 8.1405 6.1957 3.957 3.73 4.577 10.7184 4.9824 8.4494 6.1279 13.6265 13.8534 13.0065 7.2099 8.0734 7.9212 7.3352 8.7403 8.1203 7.5003 2 2.411 -2.9142 -0.3173 0.6415 -0.6199 1.3885 -0.1198 1.3801 -0.9587 2.8801 1.3801 0.4154 -2.2071 -2.4659 -1.7588 -1.2412 -0.7412 -1.6199 -0.9063 -1.2412 0.1248 -0.6199 -0.7412 0.2588 -0.1199 -0.1199 -3.8801 0.9659 -1.2412 0.8801 0.8801 1.3801 1.9318 2.639 0.0327 2.3801 -0.1199 0.815 2.8801 2.3801 3.8801 -2.0466 -3.0278 -2.8215 -1.1992 -1.2817 -0.3028 -2.2375 -1.5928 -0.5822 -0.3778 -1.2304 -1.8612 0.4348 0.6618 -0.1852 0.1746 -0.0856 -4.0406 -4.479 -3.7197 0.4581 -0.7042 -1.5512 -1.7781 2.0001 2.0923 1.0701 3.2378 -0.6568 0.1901 0.4171 0.3071 0.4594 1.3228 1.7654 3.8801 4.5001 3.8801 0.038 1.0301 6 6 5 6 6 6 1 12 14 15 16 23 27 32 1 18 2 20 3 5 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1150 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00000000000000000000000000000000000000200000000000000000000000001E00100800000D1CA18002020802C006008802A5525802800800202200080801C0004909141200A1240C500004C4008BA1C398C8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4E,8S,9S,10Z,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-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,8S,9S,10Z,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-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>,8<I>S</I>,9<I>S</I>,10<I>Z</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,16<I>R</I>)-13-hydroxy-8,14,19-trimethoxy-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,8S,9S,10Z,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-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,8S,9S,10Z,12S,13R,14S,16R)-8,14,19-trimethoxy-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,8S,9S,10Z,12S,13R,14S,16R)-13-hydroxy-3,20,22-triketo-8,14,19-trimethoxy-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/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,16-9+,18-13-/t15-,17+,22+,23+,24-,26+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QTQAWLPCGQOSGP-QZJJZKHZSA-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 2021.10.14 560.27338086 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H40N2O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 560.6 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)OC)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)OC)\C)OC)OC(=O)N)/C)C)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 164 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 560.27338086 40 6 6 0 3 2 1 0 1 470