51340280 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 8 8 8 8 8 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 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 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 12 28 13 53 14 24 72 28 10 14 43 8 9 12 14 10 11 37 13 18 38 16 39 15 17 40 19 41 15 42 20 21 44 45 46 47 48 22 49 23 50 51 52 29 30 25 54 24 55 27 31 26 56 57 27 32 58 59 60 33 34 61 35 62 63 64 65 66 67 68 69 70 71 36 73 36 74 75 1 1 1 1 2 1 1 2 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 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 7 8 9 12 14 1 1 8 7 10 11 37 3 1 9 7 13 18 38 3 1 10 6 8 16 39 3 1 11 8 15 17 40 3 1 12 1 7 19 41 3 1 13 2 9 15 42 3 1 24 4 23 27 31 3 1 26 25 27 32 58 3 1 18 9 49 22 54 25 2 1 19 12 50 23 55 24 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 7.2579 5.6437 6.6303 3.1083 6.2863 8.4264 6.812 7.8222 6.1049 8.7362 8.0995 6.43 6.3589 7.2702 7.363 9.7064 9.0664 5.139 5.564 7.6181 10.4013 4.4318 4.698 3.832 3.4659 2.9659 2.9659 7.186 11.3715 10.1259 4.1137 2 8.0138 12.0664 10.8208 11.791 8.6031 5.4992 9.1448 8.2611 6.3995 5.7623 8.756 10.2203 9.454 9.2246 9.6659 8.9083 4.7834 5.564 8.2163 7.178 5.7972 4.5923 4.2994 3.4659 2.867 2.7287 2.3554 2.7539 11.5422 9.5244 3.5188 4.2884 4.7086 2.1605 1.4011 1.8395 7.666 8.5271 8.3616 2.5133 12.6679 10.6501 12.2218 -1.4944 2.4521 -1.661 -2.1236 -2.9283 -0.981 0.036 0.29 0.7431 -0.1966 1.294 -0.9335 1.7532 -0.8926 2.0306 0.0456 1.5491 0.4842 -1.4335 2.9975 -0.6735 1.1914 -0.9335 -1.4335 0.9325 0.0665 -0.9335 -2.4919 -0.4313 -1.6349 -2.393 0.3253 -3.0528 -1.1504 -2.354 -2.1118 0.6257 1.3395 -0.6629 1.8926 -1.7829 1.5847 -1.5062 0.3925 0.6119 0.9496 1.7073 2.1486 -0.0237 -2.0535 3.1603 3.4342 3.0528 1.7902 -0.4585 1.5525 1.093 0.6393 -0.8258 -1.5161 0.1647 -1.785 -2.5677 -2.9879 -2.2183 0.9242 0.4858 -0.2735 -3.5661 -3.4006 -2.5396 -1.9489 -1.0003 -2.95 -2.5577 5 3 3 3 3 3 3 8 8 3 3 8 8 8 8 7 8 9 10 11 12 13 21 21 24 26 29 30 34 35 14 37 38 16 17 41 2 29 30 4 32 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 920 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3800000000000000000000000000000160000000306000000000000058010000001E00100800000F7CE19806320882C00600880221D2180002000020000008888108008808343680B11186700026F60088B807FED8F38F8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,3E,9E)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1R,3E,9E)-5,12-dihydroxy-5,7,14-trimethyl-13-methylene-18-oxo-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>R</I>,3<I>E</I>,9<I>E</I>)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.0<SUP>1,15</SUP>]octadeca-3,9-dien-2-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,3E,9E)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,3E,9E)-5,7,14-trimethyl-13-methylidene-5,12-bis(oxidanyl)-18-oxidanylidene-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1R,3E,9E)-16-benzyl-5,12-dihydroxy-18-keto-5,7,14-trimethyl-13-methylene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14+/t18?,19?,23?,24?,25?,26?,27?,29?,30-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NAEWXXDGBKTIMN-GZKZGHBNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 493.28282334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H39NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 493.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C/C=C/C2C(C(=C)C(C3[C@@]2(C(/C=C/C(C1)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 493.28282334 36 9 1 8 2 2 0 0 1 2