(4S,4Ar,5S,7R,8R,8As)-2,5,8-Trihydroxy-4-[(2Z)-3-Hydroxy-2-Propenoyl]-4,7-Dimethyl-3-[(2R)-2-Octanyl]-4A,5,6,7,8,8A-Hexahydro-1(4H)-Naphthalenone

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Properties Simple | Detailed

Formula C23H36O6
IUPAC Name (4s,4ar,5s,7r,8r,8as)-2,5,8-trihydroxy-4-[(z)-3-hydroxyprop-2-enoyl]-4,7-dimethyl-3-[(1r)-1-methylheptyl]-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
Molecular Mass 408.528 g·mol−1
Heat of Formation -1201.0 ± 16.7 kJ·mol−1
Dipole Moment 1.30 ± 1.08 D
Volume 510.93 Å 3
Surface Area 415.98 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -0.52 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,4ar,5s,7r,8r,8as)-2,5,8-trihydroxy-4-[(z)-3-hydroxy-1-oxoprop-2-enyl]-4,7-dimethyl-3-[(1r)-1-methylheptyl]-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
  • (4s,4ar,5s,7r,8r,8as)-2,5,8-trihydroxy-4-[(z)-3-hydroxyacryloyl]-4,7-dimethyl-3-[(1r)-1-methylheptyl]-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
  • (4s,4ar,5s,7r,8r,8as)-2,5,8-trihydroxy-4-[(z)-3-hydroxyprop-2-enoyl]-4,7-dimethyl-3-[(1r)-1-methylheptyl]-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
  • (4s,4ar,5s,7r,8r,8as)-2,5,8-trihydroxy-4-[(z)-3-hydroxyprop-2-enoyl]-4,7-dimethyl-3-[(2r)-octan-2-yl]-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
  • 1(4h)-naphthalenone, 4a,5,6,7,8,8a-hexahydro-2,5,8-trihydroxy-4-[(2z)-3-hydroxy-1-oxo-2-propenyl]-4,7-dimethyl-3-[(1r)-1-methylheptyl]-, (4s,4ar,5s,7r,8r,8as)-
  • australifungin
InChIKey QURROFPXYUFYAZ-GFHGMWMXSA-N
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