73603999 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 16 16 16 16 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 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 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 22 22 23 23 23 24 25 25 25 26 26 27 27 28 29 29 30 30 31 32 32 33 33 34 34 36 36 37 37 38 39 39 41 41 41 3 15 4 19 4 22 31 20 21 24 28 31 35 60 38 62 40 41 15 16 20 19 21 25 17 21 18 22 42 18 43 44 24 20 23 26 45 27 46 47 48 49 50 51 28 52 29 30 53 32 54 33 55 34 35 56 35 57 36 37 38 58 39 59 40 40 61 63 64 65 1 1 1 1 1 1 1 2 2 1 1 2 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 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 15 1 17 13 21 2 1 16 13 18 22 42 1 1 19 2 14 20 23 1 1 22 5 26 16 45 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 10.4492 9.5253 10.8319 10.4492 6.6637 7.2187 10.1784 7.2154 5.3565 4.253 2.4068 3.0579 8.6014 9.334 9.5253 7.9578 9.4447 8.4779 8.6014 8.2187 9.7166 6.9893 8.2187 8.1402 8.9881 6.2956 7.2273 6.396 6.6185 6.8446 5.6821 5.6271 5.8532 5.0261 5.2444 4.0444 5.3516 3.3884 4.6956 3.714 3.3835 7.6462 9.5248 10.0645 6.3856 8.824 8.1917 8.5717 9.5794 8.8017 8.3968 5.7119 5.8676 6.8558 7.222 5.2496 5.6159 3.8426 5.9602 4.0157 4.8974 2 2.7973 3.5854 3.9697 -0.2418 1.9886 0.6821 1.606 0.0588 0.6821 -0.6669 -3.0699 1.1951 3.052 -0.8782 -2.7693 -0.2418 1.144 -0.6245 -0.9994 -1.6153 -1.8465 1.606 0.6821 0.2201 -0.8867 2.5298 -2.7612 2.2408 -1.5717 2.6604 -2.5415 1.867 3.5842 0.2496 1.9975 3.7148 -0.5051 2.9214 -0.3143 -1.4506 -1.069 -2.2053 -2.0145 -3.7148 -0.2086 -2.2301 -1.6003 -0.7453 2.664 3.1492 -3.2064 2.4272 2.8321 2.0544 -1.3625 -2.866 1.2942 4.0761 1.5057 4.2876 0.2719 -1.5689 3.6248 -2.7916 -1.3462 -3.9166 -4.301 -3.5129 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 15 16 19 22 27 27 29 30 32 33 34 34 36 37 38 39 17 42 23 5 29 30 32 33 35 35 36 37 38 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C007000000000000000000000000001600000003C6080000400162C58814000001E04000800000C3CE1D806320E83000600880221D218008208002420000888018E88C80F663286B53B97712324C6119BB987DAFDBFDE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl] 3-hydroxy-4-methoxy-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxy-4-methoxybenzoic acid [(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>R</I>,8<I>S</I>,9<I>S</I>,12<I>R</I>)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0<SUP>1,10</SUP>.0<SUP>3,9</SUP>]octadeca-3,6-dien-8-yl] 3-hydroxy-4-methoxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl] 3-hydroxy-4-methoxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-bis(oxidanylidene)-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl] 4-methoxy-3-oxidanyl-benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxy-4-methoxy-benzoic acid [(1R,8S,9S,12R)-12-(4-hydroxybenzyl)-11,17-diketo-18-methyl-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H24N2O8S4/c1-28-24(33)27-13-17-14-36-10-9-21(37-23(32)16-5-8-20(35-2)19(31)11-16)22(17)29(27)25(34)26(28,38-40-41-39-27)12-15-3-6-18(30)7-4-15/h3-11,14,21-22,30-31H,12-13H2,1-2H3/t21-,22-,26+,27+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ONXASDRNDFVLMR-DOQQYFFYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.04155042 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H24N2O8S4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)C23CC4=COC=CC(C4N2C(=O)C1(SSSS3)CC5=CC=C(C=C5)O)OC(=O)C6=CC(=C(C=C6)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)[C@]23CC4=COC=C[C@@H]([C@H]4N2C(=O)[C@]1(SSSS3)CC5=CC=C(C=C5)O)OC(=O)C6=CC(=C(C=C6)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 227 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.04155042 41 4 4 0 0 0 0 0 1 -1