Methyl 5-{[(1S,4As,5R,6S,8As)-6-Hydroxy-5-(3-Hydroxy-3-Methylbutyl)-5,8A-Dimethyl-2-Methylenedecahydro-1-Naphthalenyl]Methyl}-6-Methoxy-2-Methyl-4-Oxo-4H-Pyran-3-Carboxylate

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Properties Simple | Detailed

Formula C28H42O7
IUPAC Name methyl 5-[[(1s,4as,5r,6s,8as)-6-hydroxy-5-(3-hydroxy-3-methyl-butyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]methyl]-6-methoxy-2-methyl-4-oxo-pyran-3-carboxylate
Molecular Mass 490.629 g·mol−1
Heat of Formation -1316.5 ± 16.7 kJ·mol−1
Dipole Moment 6.71 ± 1.08 D
Volume 618.84 Å 3
Surface Area 480.41 Å 2
HOMO Energy -9.37 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • 4h-pyran-3-carboxylic acid, 5-((decahydro-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)methyl)-6-methoxy-2-methyl-4-oxo-, methyl ester, (1alpha,4aalpha,5alpha,6alpha,8abeta)-
  • 5-[[(1s,4as,5r,6s,8as)-6-hydroxy-5-(3-hydroxy-3-methyl-butyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]methyl]-4-keto-6-methoxy-2-methyl-pyran-3-carboxylic acid methyl ester
  • 5-[[(1s,4as,5r,6s,8as)-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylene-1-decalinyl]methyl]-6-methoxy-2-methyl-4-oxo-3-pyrancarboxylic acid methyl ester
  • colletotrichin
  • methyl 5-[[(1s,4as,5r,6s,8as)-6-hydroxy-5-(3-hydroxy-3-methyl-butyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]methyl]-6-methoxy-2-methyl-4-oxo-pyran-3-carboxylate
  • methyl 5-[[(1s,4as,5r,6s,8as)-6-hydroxy-5-(3-hydroxy-3-methyl-butyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1h-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxo-pyran-3-carboxylate
  • methyl 5-[[(1s,4as,5r,6s,8as)-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1h-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate
CAS Number(s)
  • 61235-00-5
InChIKey IUNGBSYMDFEAMS-KPRONASWSA-N
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