5485225 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 8 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 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 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 25 25 26 27 27 28 28 28 29 29 30 30 30 31 31 31 32 33 33 34 34 35 35 36 36 37 37 38 8 15 11 28 14 60 15 62 27 32 32 25 29 30 9 13 14 10 16 22 18 20 39 12 13 23 17 24 25 21 17 40 18 19 19 41 42 43 44 45 46 47 48 21 49 50 51 52 53 54 26 55 56 26 27 57 58 59 31 61 29 63 64 65 66 67 68 69 70 71 72 33 34 35 36 73 37 74 38 75 38 76 77 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 1 1 1 8 1 9 13 14 3 1 9 8 16 10 22 2 1 10 9 18 20 39 1 1 11 2 12 13 23 3 1 12 11 17 24 25 3 1 14 3 8 17 40 1 1 15 1 18 4 19 2 1 27 5 31 24 61 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 9.6846 8.2026 8.0629 11.7847 5.5979 5.0733 6.001 8.9289 9.8723 11.5704 8.0629 7.1969 8.9289 8.0629 10.7849 9.399 7.1969 11.5704 10.2504 10.7849 9.6846 10.3507 9.3111 7.2898 6.2863 8.7698 6.5509 7.5326 6.5546 5.0126 6.7652 4.8591 3.9061 3.6918 3.1672 2.7388 2.2142 2 12.3541 7.526 9.0894 8.8581 6.9848 6.5863 12.1698 11.877 10.7761 9.9281 10.6149 11.3178 9.4338 9.8063 10.6473 10.8952 9.6158 9.8716 6.1903 5.6678 9.0798 8.5998 6.4181 12.0844 7.3485 8.0685 5.9776 6.6467 4.9185 4.3998 5.1066 7.3708 6.898 6.1595 4.1499 3.3001 2.606 1.7562 1.4091 1.1352 -2.1356 1.8352 1.1752 1.2012 2.8519 -1.9676 0.3352 0.6157 -0.715 -1.1648 -0.6648 -0.6648 0.8352 1.1562 1.4847 0.3352 0.3854 1.989 -1.4857 -1.4648 -0.2624 -0.3369 0.8301 -1.0292 1.0597 1.504 -2.8519 -2.7772 -2.1193 2.4808 1.8751 1.5722 0.5954 2.2461 0.2925 1.9432 0.9664 -1.044 1.1452 2.0219 1.1816 0.9178 0.2276 0.2269 0.9243 2.3176 2.5186 -2.082 -1.8025 -2.0318 -0.559 -0.8069 0.0342 -0.8769 -0.0719 -0.4167 -0.986 1.5966 2.1452 0.8984 1.7179 -3.4439 -3.1636 -3.004 -3.3904 -1.5065 -2.2134 -2.7322 2.348 3.0864 2.6136 0.1776 2.8517 -0.3131 2.3611 0.7787 3 6 6 3 3 6 5 8 8 8 8 8 8 8 9 10 11 12 15 27 33 33 34 35 36 37 14 22 39 23 17 4 5 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371F07A38000000000000000000000000000001000000003460C1020580100040810000001E00000800000F54E19806320883000600880220D208000200002400000888010808C81B363280B51887710027C0019FA987F8F8FE8F8000000000000000C200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S)-1-[(5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [(1S)-1-[(5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>S</I>)-1-[(5<I>R</I>,6<I>S</I>,9<I>S</I>,12<I>R</I>)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1<SUP>5,9</SUP>.0<SUP>1,14</SUP>.0<SUP>2,11</SUP>.0<SUP>6,11</SUP>]tricosa-2,21-dien-22-yl]ethyl] benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S)-1-[(5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S)-1-[(5R,6S,9S,12R)-6,16-dimethyl-9,12-bis(oxidanyl)-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [(1S)-1-[(5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H39NO6/c1-20(37-26(34)21-7-5-4-6-8-21)23-11-12-30-24-10-9-22-17-29(35)14-13-27(22,2)31(24,38-29)25(33)18-28(23,30)19-32(3)15-16-36-30/h4-8,10-11,20,22,25,33,35H,9,12-19H2,1-3H3/t20-,22+,25+,27-,28?,29-,30?,31?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BQDUFJGPBNLKPK-VJUNSIHQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.27773796 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H39NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CCC23C1(CC(C45C2=CCC6C4(CCC(C6)(O5)O)C)O)CN(CCO3)C)OC(=O)C7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](C1=CCC23C1(C[C@H](C45C2=CC[C@H]6[C@@]4(CC[C@@](C6)(O5)O)C)O)CN(CCO3)C)OC(=O)C7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.27773796 38 8 5 3 0 0 0 0 1 -1