(3As,5S,6R,7Ar,7Bs,9As,10R,12As,12Bs)-10-[(2S,3R,4R,5R)-3,4-Dihydroxy-5,6-Dimethyl-2-Heptanyl]-5,6-Dihydroxy-7A,9A-Dimethylhexadecahydro-3H-Benzo[C]Indeno[5,4-E]Oxepin-3-One

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Properties Simple | Detailed

Formula C28H48O6
IUPAC Name (3as,5s,6r,7ar,7bs,9as,10r,12as,12bs)-10-[(2s,3r,4r,5r)-3,4-dihydroxy-5,6-dimethyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3h-benzo[c]indeno[5,4-e]oxepin-3-one
Molecular Mass 480.677 g·mol−1
Heat of Formation -1430.3 ± 16.7 kJ·mol−1
Dipole Moment 6.52 ± 1.08 D
Volume 611.05 Å 3
Surface Area 452.2 Å 2
HOMO Energy -10.19 ± 0.55 eV
LUMO Energy 0.93 ± eV
Point Group Symmetry C1
Synonyms
  • 22r,23r,24r-2alpha,3alpha,22,23-tetrahydroxy-b-homo-7-oxa-5alpha-ergostan-6-one
  • 24-epi-brassinolide
  • epibrassinolide
InChIKey IXVMHGVQKLDRKH-QHBHMFGVSA-N
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