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SummaryGeometryRelated PDB entries

T08

Summary
Name:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
Formula:C26 H38 O5
Formal charge:0
Formula weight:430.577 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
OpenEye OEToolkits1.7.6(2S)-3-[4-[2-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-3-methyl-phenyl]propan-2-yl]-2-methyl-phenoxy]propane-1,2-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(C)C)CC(O)CO
InChIInChI1.03InChI=1S/C26H38O5/c1-17-12-19(8-10-22(17)30-15-21(28)14-27)26(6,7)20-9-11-23(18(2)13-20)31-16-24(29)25(3,4)5/h8-13,21,24,27-29H,14-16H2,1-7H3/t21-,24-/m0/s1
InChIKeyInChI1.03QOQDEYISGNGHKZ-URXFXBBRSA-N
SMILES_CANONICALCACTVS3.370Cc1cc(ccc1OC[C@@H](O)CO)C(C)(C)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2
SMILESCACTVS3.370Cc1cc(ccc1OC[CH](O)CO)C(C)(C)c2ccc(OC[CH](O)C(C)(C)C)c(C)c2
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cc(ccc1OC[C@H](CO)O)C(C)(C)c2ccc(c(c2)C)OC[C@@H](C(C)(C)C)O
SMILESOpenEye OEToolkits1.7.6Cc1cc(ccc1OCC(CO)O)C(C)(C)c2ccc(c(c2)C)OCC(C(C)(C)C)O

247947

PDB entries from 2026-01-21

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