(5R,6E,8E,10E,13S,14S,15R,16E)-15,22,24-Trihydroxy-5-Methoxy-14,16-Dimethyl-3-Oxo-2-Azabicyclo[18.3.1]Tetracosa-1(24),6,8,10,16,20,22-Heptaen-13-Yl N-(Cyclohexylcarbonyl)-D-Alaninate

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Properties Simple | Detailed

Formula C36H50N2O8
IUPAC Name [(4e,6r,7s,8s,10e,12e,14e,16r)-6,22,24-trihydroxy-16-methoxy-5,7-dimethyl-18-oxo-19-azabicyclo[18.3.1]tetracosa-1(24),4,10,12,14,20,22-heptaen-8-yl] (2r)-2-(cyclohexanecarbonylamino)propanoate
Molecular Mass 638.791 g·mol−1
Heat of Formation -1428.8 ± 16.7 kJ·mol−1
Dipole Moment 6.89 ± 1.08 D
Volume 812.55 Å 3
Surface Area 596.66 Å 2
HOMO Energy -8.34 ± 0.55 eV
LUMO Energy -0.49 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-(cyclohexanecarbonylamino)propionic acid [(4e,6r,7s,8s,10e,12e,14e,16r)-6,22,24-trihydroxy-18-keto-16-methoxy-5,7-dimethyl-19-azabicyclo[18.3.1]tetracosa-1(23),4,10,12,14,20(24),21-heptaen-8-yl] ester
  • (2r)-2-[(cyclohexyl-oxomethyl)amino]propanoic acid [(4e,6r,7s,8s,10e,12e,14e,16r)-6,22,24-trihydroxy-16-methoxy-5,7-dimethyl-18-oxo-19-azabicyclo[18.3.1]tetracosa-1(23),4,10,12,14,20(24),21-heptaen-8-yl] ester
  • [(4e,6r,7s,8s,10e,12e,14e,16r)-6,22,24-trihydroxy-16-methoxy-5,7-dimethyl-18-oxo-19-azabicyclo[18.3.1]tetracosa-1(23),4,10,12,14,20(24),21-heptaen-8-yl] (2r)-2-(cyclohexanecarbonylamino)propanoate
  • [(4e,6r,7s,8s,10e,12e,14e,16r)-6,22,24-trihydroxy-16-methoxy-5,7-dimethyl-18-oxo-19-azabicyclo[18.3.1]tetracosa-1(23),4,10,12,14,20(24),21-heptaen-8-yl] (2r)-2-(cyclohexylcarbonylamino)propanoate
  • d-alanine, n-(cyclohexylcarbonyl)-, 11-ester with 20,23-didehydro-20,23-dideoxo-20,23-dihydroxyansatrienol a
  • mycotrienin ii
CAS Number(s)
  • 82189-04-6
InChIKey VVJDHJZQBGWPEQ-NXBJUTJHSA-N
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