Neo-Andrographolide

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Properties Simple | Detailed

Formula C26H40O8
IUPAC Name 4-[2-[(1r,4as,5r,8as)-5,8a-dimethyl-2-methylene-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-2h-furan-5-one
Molecular Mass 480.591 g·mol−1
Heat of Formation -1470.9 ± 16.7 kJ·mol−1
Dipole Moment 4.26 ± 1.08 D
Volume 589.53 Å 3
Surface Area 460.34 Å 2
HOMO Energy -9.69 ± 0.55 eV
LUMO Energy -0.40 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[2-[(1r,4as,5r,8as)-5,8a-dimethyl-2-methylene-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-1-decalinyl]ethyl]-5h-furan-2-one
  • 3-[2-[(1r,4as,5r,8as)-5,8a-dimethyl-2-methylene-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-5h-furan-2-one
  • 3-[2-[(1r,4as,5r,8as)-5,8a-dimethyl-2-methylene-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-5h-furan-2-one
  • 3-[2-[(1r,4as,5r,8as)-5,8a-dimethyl-2-methylidene-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1h-naphthalen-1-yl]ethyl]-5h-furan-2-one
  • acon1_000667
  • megxp0_000981
InChIKey YGCYRQKJYWQXHG-RDNQFMDVSA-N
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