Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

JDJ

Summary
Name:23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol
Synonyms:Anapoe-X-114
Formula:C30 H54 O9
Formal charge:0
Formula weight:558.744 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.0123-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol
OpenEye OEToolkits2.0.62-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(CC(C)(c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO)C)(C)C
InChIInChI1.03InChI=1S/C30H54O9/c1-29(2,3)26-30(4,5)27-6-8-28(9-7-27)39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-32-11-10-31/h6-9,31H,10-26H2,1-5H3
InChIKeyInChI1.03OJLRAIOADFIRJN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1
SMILESCACTVS3.385CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO
SMILESOpenEye OEToolkits2.0.6CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO

219140

PDB entries from 2024-05-01

PDB statisticsPDBj update infoContact PDBjnumon