(1R,2E,6S,10E,11As,13S,14Ar)-1-Hydroxy-6-Methyl-4-Oxo-1,6,7,8,9,11A,12,13,14,14A-Decahydro-4H-Cyclopenta[F]Oxacyclotridecin-13-Yl N,N-Dimethylglycinate

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Properties Simple | Detailed

Formula C20H31NO5
IUPAC Name [(1s,2e,7s,10e,12r,13r,15s)-12-hydroxy-7-methyl-9-oxo-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-15-yl] 2-(dimethylamino)acetate
Molecular Mass 365.464 g·mol−1
Heat of Formation -925.4 ± 16.7 kJ·mol−1
Dipole Moment 2.90 ± 1.08 D
Volume 465.38 Å 3
Surface Area 375.95 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -0.15 ± eV
Point Group Symmetry C1
Synonyms
  • 13-(n,n-dimethylglycyl)brefeldin a
  • 2-dimethylaminoacetic acid [(1r,2r,3e,7s,11e,13s,15s)-2-hydroxy-5-keto-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] ester
  • 2-dimethylaminoacetic acid [(1r,2r,3e,7s,11e,13s,15s)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] ester
  • 4h-cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro- 13-n,n-dimethylglycyl-1-hydroxy-6-methyl-,(1r,2e,6s,10e,11as,13s,14ar)-
  • [(1r,2r,3e,7s,11e,13s,15s)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-dimethylaminoacetate
  • [(1r,2r,3e,7s,11e,13s,15s)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-dimethylaminoethanoate
  • brefeldin derivative
  • breflate
  • glycine, n,n-dimethyl-, (1r,2e,6s,10e,11as,13s,14ar)- 4,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-1h-cyclopent[f]oxacyclotridecin-13-yl ester
InChIKey ZZWKZQDOSJAGGF-VRSYWUPDSA-N
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