Nootkastatin 1

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Properties Simple | Detailed

Formula C21H32O2
IUPAC Name (4bs,8as,10s)-1-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
Molecular Mass 316.478 g·mol−1
Heat of Formation -480.5 ± 16.7 kJ·mol−1
Dipole Moment 1.45 ± 1.08 D
Volume 417.41 Å 3
Surface Area 331.99 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy 0.29 ± eV
Point Group Symmetry C1
Synonyms
  • (4bs,8as,10s)-1-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
  • (4bs,8as,10s)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
InChIKey KEZJULFFBNQVPA-XGHQBKJUSA-N
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