(1R,6S)-1,5-Anhydro-2,4-Dideoxy-1-{(2S,3R)-3-[(3R)-6,8-Dihydroxy-5-Methyl-1-Oxo-3,4-Dihydro-1H-Isochromen-3-Yl]-2-Hydroxybutyl}-6-C-{[(2S,3R)-2-Hydroxy-3-Methoxy-5-Methyl-5-Hexenoyl]Amino}-2,2-Dimethyl-6-O-Methyl-D-Erythro-Hexitol

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Properties Simple | Detailed

Formula C31H41NO11
IUPAC Name (3r)-3-[(1r,2s)-2-hydroxy-3-[(2r,4r,6s)-4-hydroxy-6-methanimidoyl-3,3-dimethyl-tetrahydropyran-2-yl]-1-methyl-propyl]-5-methylene-3,4-dihydroisochromene-1,6,8-trione; methanone; 2-(2-methylcyclopropen-1-yl)ethynolate
Molecular Mass 603.657 g·mol−1
Heat of Formation -2113.8 ± 16.7 kJ·mol−1
Dipole Moment 11.56 ± 1.08 D
Volume 738.0 Å 3
Surface Area 564.52 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy -0.44 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-n-[(s)-[(2s,4r,6r)-6-[(2s,3r)-3-[(3r)-6,8-dihydroxy-1-keto-5-methyl-isochroman-3-yl]-2-hydroxy-butyl]-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-3-methoxy-5-methyl-hex-5-enamide
  • (2s,3r)-n-[(s)-[(2s,4r,6r)-6-[(2s,3r)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3-isochromanyl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyl-2-tetrahydropyranyl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
  • (2s,3r)-n-[(s)-[(2s,4r,6r)-6-[(2s,3r)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-isochroman-3-yl]-2-hydroxy-butyl]-4-hydroxy-5,5-dimethyl-oxan-2-yl]-methoxy-methyl]-2-hydroxy-3-methoxy-5-methyl-hex-5-enamide
  • (2s,3r)-n-[(s)-[(2s,4r,6r)-6-[(2s,3r)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-isochroman-3-yl]-2-hydroxy-butyl]-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-3-methoxy-5-methyl-hex-5-enamide
  • (2s,3r)-n-[(s)-[(2s,4r,6r)-6-[(2s,3r)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxoisochroman-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
InChIKey BNNIEBYABSNREN-NJTBDEOFSA-N
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