31958 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 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 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 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 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 26 26 27 28 28 29 29 29 30 30 31 31 31 32 32 32 33 34 34 35 36 36 37 38 38 38 39 39 39 9 16 12 29 15 61 16 63 28 33 33 26 30 31 35 37 74 10 14 15 11 17 22 19 21 40 13 14 24 18 25 26 23 18 41 19 20 20 42 43 44 45 46 47 48 49 23 50 51 52 53 54 55 27 56 57 27 28 58 59 60 32 62 30 64 65 66 67 68 69 70 71 72 73 34 35 36 38 37 39 75 76 77 78 79 80 81 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 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 2 1 1 1 1 1 1 1 1 9 1 10 14 15 3 1 10 9 17 11 22 2 1 11 10 19 21 40 1 1 12 2 14 13 24 2 1 13 12 18 25 26 3 1 15 3 9 18 41 1 1 16 1 19 4 20 2 1 28 5 25 32 62 3 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 9.4613 7.9793 7.8396 11.5614 5.3746 4.85 5.7777 2.3676 8.7057 9.6491 11.3471 7.8396 6.9736 8.7057 7.8396 10.5616 9.1757 6.9736 11.3471 10.0271 10.5616 10.1274 9.4613 9.0878 7.0665 6.063 8.5466 6.3276 7.3093 6.3313 4.7893 6.5419 4.6358 3.6828 3.3676 2.8776 2.0648 3.9502 2.884 12.1308 7.3027 8.8661 8.6348 6.7616 6.363 11.9465 11.6537 10.5528 9.7048 10.3916 11.0945 9.583 10.424 10.6719 9.2105 9.3925 9.6483 5.9671 5.4446 8.8566 8.3766 5.8696 11.8611 7.1252 7.8452 5.7543 6.4235 4.6953 4.1765 4.8834 7.1475 6.6747 5.9363 2 1.4764 3.4463 4.3114 4.4541 3.504 2.888 2.264 0.9786 -2.2922 1.6786 1.0185 1.0445 2.6952 -2.1243 0.473 0.1786 0.4591 -0.8717 -1.3214 -0.8214 -0.8214 0.6786 0.9995 1.328 0.1786 0.2288 1.8323 -1.6424 -0.4191 -1.6215 -0.4936 0.6735 -1.1859 0.903 1.3474 -3.0085 -2.9339 -2.276 2.3242 1.7184 1.4155 0.4665 2.0085 1.426 -0.3463 3.0085 -1.2007 0.9886 1.8652 1.0249 0.7612 0.0709 0.0702 0.7677 2.1609 2.3619 -2.2387 -1.9592 -0.7157 -0.9635 -0.1225 -2.1885 -1.0336 -0.2285 -0.5734 -1.1426 1.44 1.9886 1.7652 1.5613 -3.6006 -3.3202 -3.1607 -3.547 -1.6632 -2.37 -2.8888 2.1914 2.9298 2.457 -0.0263 1.6214 -0.7075 -0.8502 0.0149 3.0045 3.6285 3.0125 8 8 3 6 6 5 3 6 3 8 8 8 8 8 9 10 11 12 13 16 28 34 34 36 35 37 15 22 40 2 18 4 32 35 36 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1140 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 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 00000371F07B3800000000000000000000000000000162000000346081000580100040818000001E00100800000F5CE19E062E8893C99600A80334F74C0082802035002000D9A1384CD81B367AC0B59987518867D001DFE947F4F0FE0F8000000000000000C200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(1R,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 2,4-dimethyl-1H-pyrrole-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dimethyl-1H-pyrrole-3-carboxylic acid 1-[(1R,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-[(1<I>R</I>,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 2,4-dimethyl-1<I>H</I>-pyrrole-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(1R,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 2,4-dimethyl-1H-pyrrole-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(1R,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 2,4-dimethyl-1H-pyrrole-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dimethyl-1H-pyrrole-3-carboxylic acid 1-[(1R,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/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20?,21-,24-,27+,28?,29+,30+,31?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ISNYUQWBWALXEY-MXHVQNHZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.30428706 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H42N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CNC(=C1C(=O)OC(C)C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CNC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.30428706 39 8 5 3 0 0 0 0 1 -1