(5R,13S,14S,15R)-15,22-Dihydroxy-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-(4-Methylpentanoyl)-D-Alaninate

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Properties Simple | Detailed

Formula C35H50N2O7
IUPAC Name [(5r,6z,8z,10z,13s,14s,15r,16z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2r)-2-(4-methylpentanoylamino)propanoate
Molecular Mass 610.781 g·mol−1
Heat of Formation -1246.6 ± 16.7 kJ·mol−1
Dipole Moment 2.82 ± 1.08 D
Volume 797.76 Å 3
Surface Area 600.27 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy -0.14 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-(4-methylpentanoylamino)propionic acid [(4z,6r,7s,8s,10z,12z,14z,16r)-6,22-dihydroxy-18-keto-16-methoxy-5,7-dimethyl-19-azabicyclo[18.3.1]tetracosa-1(24),4,10,12,14,20,22-heptaen-8-yl] ester
  • (2r)-2-[(4-methyl-1-oxopentyl)amino]propanoic acid [(4z,6r,7s,8s,10z,12z,14z,16r)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-19-azabicyclo[18.3.1]tetracosa-1(24),4,10,12,14,20,22-heptaen-8-yl] ester
  • [(4z,6r,7s,8s,10z,12z,14z,16r)-6,22-dihydroxy-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-(4-methylpentanoylamino)propanoate
  • d-alanine, n-(4-methyl-1-oxopentyl)-, 11-ester with 20,23-didehydro-20,23-dideoxo-20-hydroxyansatrienol a
  • trienomycin e
CAS Number(s)
  • 107140-29-4
InChIKey JJBUXIPSVLPJSA-HWRDDRQASA-N
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