[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C170H193FN14O25S7 — CID 160986287

IUPAC[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC.CC(C)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CC[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.CC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C1.Cc1cc(-c2nc(CCOc3ccc(CC4SC(=O)NC4=O)c4sccc34)c(C)o2)cc(C)c1C.Cc1ccc(N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cc1ccnc(N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)c1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)c2sccc12
InChIInChI=1S/C33H37FN2O3.C27H26N2O4S2.C26H40O5.C24H20N2O4S2.C20H22N2O3S.2C19H21N3O3S.C2H6/c1-4-27(37)21-28(38)19-20-36-31(22(2)3)30(33(39)35-26-13-9-6-10-14-26)29(23-11-7-5-8-12-23)32(36)24-15-17-25(34)18-16-24;1-14-11-19(12-15(2)16(14)3)26-28-21(17(4)33-26)7-9-32-22-6-5-18(24-20(22)8-10-34-24)13-23-25(30)29-27(31)35-23;1-6-17-12-18-9-8-16(3)21(11-10-20-14-19(27)15-23(28)30-20)24(18)22(13-17)31-25(29)26(4,5)7-2;1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20;1-13(2)15-5-6-16(21-12-15)9-10-25-17-7-3-14(4-8-17)11-18-19(23)22-20(24)26-18;1-13-3-8-17(20-12-13)22(2)9-10-25-15-6-4-14(5-7-15)11-16-18(23)21-19(24)26-16;1-13-7-8-20-17(11-13)22(2)9-10-25-15-5-3-14(4-6-15)12-16-18(23)21-19(24)26-16;1-2/h5-18,22,27-28,37-38H,4,19-21H2,1-3H3,(H,35,39);5-6,8,10-12,23H,7,9,13H2,1-4H3,(H,29,30,31);8-9,12,16-17,19-22,24,27H,6-7,10-11,13-15H2,1-5H3;2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28);3-8,12-13,18H,9-11H2,1-2H3,(H,22,23,24);3-8,12,16H,9-11H2,1-2H3,(H,21,23,24);3-8,11,16H,9-10,12H2,1-2H3,(H,21,23,24);1-2H3/t27-,28+;;16-,17-,19+,20+,21-,22-,24-;;;;;/m0.0...../s1
InChIKeyTUADVOVKMJAHKI-BJPAAALJSA-N
MW3075.95 g/mol
LogP34.26
Rot. Bonds53

About [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 160986287) has the molecular formula C170H193FN14O25S7 and a molecular weight of 3075.95 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID160986287
Molecular FormulaC170H193FN14O25S7
Molecular Weight3075.95 g/mol
Exact Mass3073.23
IUPAC Name[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC.CC(C)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CC[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.CC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C1.Cc1cc(-c2nc(CCOc3ccc(CC4SC(=O)NC4=O)c4sccc34)c(C)o2)cc(C)c1C.Cc1ccc(N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cc1ccnc(N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)c1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)c2sccc12
InChIInChI=1S/C33H37FN2O3.C27H26N2O4S2.C26H40O5.C24H20N2O4S2.C20H22N2O3S.2C19H21N3O3S.C2H6/c1-4-27(37)21-28(38)19-20-36-31(22(2)3)30(33(39)35-26-13-9-6-10-14-26)29(23-11-7-5-8-12-23)32(36)24-15-17-25(34)18-16-24;1-14-11-19(12-15(2)16(14)3)26-28-21(17(4)33-26)7-9-32-22-6-5-18(24-20(22)8-10-34-24)13-23-25(30)29-27(31)35-23;1-6-17-12-18-9-8-16(3)21(11-10-20-14-19(27)15-23(28)30-20)24(18)22(13-17)31-25(29)26(4,5)7-2;1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20;1-13(2)15-5-6-16(21-12-15)9-10-25-17-7-3-14(4-8-17)11-18-19(23)22-20(24)26-18;1-13-3-8-17(20-12-13)22(2)9-10-25-15-6-4-14(5-7-15)11-16-18(23)21-19(24)26-16;1-13-7-8-20-17(11-13)22(2)9-10-25-15-5-3-14(4-6-15)12-16-18(23)21-19(24)26-16;1-2/h5-18,22,27-28,37-38H,4,19-21H2,1-3H3,(H,35,39);5-6,8,10-12,23H,7,9,13H2,1-4H3,(H,29,30,31);8-9,12,16-17,19-22,24,27H,6-7,10-11,13-15H2,1-5H3;2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28);3-8,12-13,18H,9-11H2,1-2H3,(H,22,23,24);3-8,12,16H,9-11H2,1-2H3,(H,21,23,24);3-8,11,16H,9-10,12H2,1-2H3,(H,21,23,24);1-2H3/t27-,28+;;16-,17-,19+,20+,21-,22-,24-;;;;;/m0.0...../s1
InChIKeyTUADVOVKMJAHKI-BJPAAALJSA-N
XLogP34.26
TPSA521.53 Ų
H-Bond Donors9
H-Bond Acceptors40
Rotatable Bonds53
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003075.95
LogP ≤ 534.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 160986287) is [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC.CC(C)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CC[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.CC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C1.Cc1cc(-c2nc(CCOc3ccc(CC4SC(=O)NC4=O)c4sccc34)c(C)o2)cc(C)c1C.Cc1ccc(N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cc1ccnc(N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)c1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)c2sccc12.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is TUADVOVKMJAHKI-BJPAAALJSA-N. The full InChI is InChI=1S/C33H37FN2O3.C27H26N2O4S2.C26H40O5.C24H20N2O4S2.C20H22N2O3S.2C19H21N3O3S.C2H6/c1-4-27(37)21-28(38)19-20-36-31(22(2)3)30(33(39)35-26-13-9-6-10-14-26)29(23-11-7-5-8-12-23)32(36)24-15-17-25(34)18-16-24;1-14-11-19(12-15(2)16(14)3)26-28-21(17(4)33-26)7-9-32-22-6-5-18(24-20(22)8-10-34-24)13-23-25(30)29-27(31)35-23;1-6-17-12-18-9-8-16(3)21(11-10-20-14-19(27)15-23(28)30-20)24(18)22(13-17)31-25(29)26(4,5)7-2;1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20;1-13(2)15-5-6-16(21-12-15)9-10-25-17-7-3-14(4-8-17)11-18-19(23)22-20(24)26-18;1-13-3-8-17(20-12-13)22(2)9-10-25-15-6-4-14(5-7-15)11-16-18(23)21-19(24)26-16;1-13-7-8-20-17(11-13)22(2)9-10-25-15-5-3-14(4-6-15)12-16-18(23)21-19(24)26-16;1-2/h5-18,22,27-28,37-38H,4,19-21H2,1-3H3,(H,35,39);5-6,8,10-12,23H,7,9,13H2,1-4H3,(H,29,30,31);8-9,12,16-17,19-22,24,27H,6-7,10-11,13-15H2,1-5H3;2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28);3-8,12-13,18H,9-11H2,1-2H3,(H,22,23,24);3-8,12,16H,9-11H2,1-2H3,(H,21,23,24);3-8,11,16H,9-10,12H2,1-2H3,(H,21,23,24);1-2H3/t27-,28+;;16-,17-,19+,20+,21-,22-,24-;;;;;/m0.0...../s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 3075.95 g/mol, XLogP of 34.26, 53 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;1-[(3R,5S)-3,5-dihydroxyheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;ethane;5-[[4-[2-[methyl-(4-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl-(5-methyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[5-methyl-2-(3,4,5-trimethylphenyl)-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-propan-2-yl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 160986287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).