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4PJ

Summary
Name:2-[(5S,10S)-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
Formula:C36 H57 F O4
Formal charge:0
Formula weight:572.834 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[(5~{S},10~{S})-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2~{S},7~{R})-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C36H57FO4/c1-5-7-15-30(16-11-9-13-26(3)19-28-21-32(38)25-33(39)22-28)36-34(40)23-29(24-35(36)41)20-27(4)14-10-12-18-31(37)17-8-6-2/h21-27,30-31,38-41H,5-20H2,1-4H3/t26-,27-,30-,31+/m0/s1
InChIKeyInChI1.03FWCAPQCVEMEGNC-QQPIMWAISA-N
SMILES_CANONICALCACTVS3.385CCCC[C@@H](F)CCCC[C@H](C)Cc1cc(O)c([C@@H](CCCC)CCCC[C@H](C)Cc2cc(O)cc(O)c2)c(O)c1
SMILESCACTVS3.385CCCC[CH](F)CCCC[CH](C)Cc1cc(O)c([CH](CCCC)CCCC[CH](C)Cc2cc(O)cc(O)c2)c(O)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCC[C@@H](CCCC[C@H](C)Cc1cc(cc(c1)O)O)c2c(cc(cc2O)C[C@@H](C)CCCC[C@@H](CCCC)F)O
SMILESOpenEye OEToolkits2.0.7CCCCC(CCCCC(C)Cc1cc(cc(c1)O)O)c2c(cc(cc2O)CC(C)CCCCC(CCCC)F)O

222415

건을2024-07-10부터공개중

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