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2TX

Summary
Name:(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane
Synonyms:2,3-Oxidosqualene
Formula:C30 H50 O
Formal charge:0
Formula weight:426.717 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane
OpenEye OEToolkits1.7.6(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O1C(C)(C)C1CCC(=C\CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C)\C
InChIInChI1.03InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1
InChIKeyInChI1.03QYIMSPSDBYKPPY-RSKUXYSASA-N
SMILES_CANONICALCACTVS3.385CC(C)=CCCC(/C)=C/CCC(/C)=C/CC/C=C(C)/CC\C=C(C)\CC[C@@H]1OC1(C)C
SMILESCACTVS3.385CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CC[CH]1OC1(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]1C(O1)(C)C)/C)/C)C
SMILESOpenEye OEToolkits1.7.6CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C

217705

PDB entries from 2024-03-27

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