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4C4

Summary
Name:Myxopyronin B
Formula:C24 H33 N O6
Formal charge:0
Formula weight:431.522 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl [(1E,5R)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate
OpenEye OEToolkits1.7.6methyl N-[(E,5R)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-oxidanyl-6-oxidanylidene-pyran-2-yl]hex-1-enyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=1(C(OC(=CC=1O)C(C)CC[C@H]=[C@H]NC(=O)OC)=O)C(=O)C(C)=[C@H]\C=C(/C)CCCC
InChIInChI1.03InChI=1S/C24H33NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h9,12-15,17,26H,6-8,10-11H2,1-5H3,(H,25,29)/b14-9+,16-12+,18-13+/t17-/m1/s1
InChIKeyInChI1.03SPQDIDVJAZFBRL-WXFBSNOUSA-N
SMILES_CANONICALCACTVS3.385CCCCC(/C)=C/C=C(C)/C(=O)C1=C(O)C=C(OC1=O)[C@H](C)CC/C=C/NC(=O)OC
SMILESCACTVS3.385CCCCC(C)=CC=C(C)C(=O)C1=C(O)C=C(OC1=O)[CH](C)CCC=CNC(=O)OC
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)[C@H](C)CC/C=C/NC(=O)OC)O)/C
SMILESOpenEye OEToolkits1.7.6CCCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C

222415

数据于2024-07-10公开中

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