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E4H

Summary
Name:(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
Formula:C17 H28 O4
Formal charge:0
Formula weight:296.402 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
OpenEye OEToolkits1.5.0(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1OC(C(C=CC(=O)C(CC(C)C(O)C1C)C)C)CC
SMILES_CANONICALCACTVS3.341CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
SMILESCACTVS3.341CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)C[CH](C)C(=O)C=C[CH]1C
SMILES_CANONICALOpenEye OEToolkits1.5.0CC[C@@H]1[C@@H](\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C
SMILESOpenEye OEToolkits1.5.0CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)O)C)C)C
InChIInChI1.03InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1
InChIKeyInChI1.03NZUJVBSYQXETNF-PQWITYJESA-N

222415

PDB entries from 2024-07-10

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