Ajugasalicigenin

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Properties Simple | Detailed

Formula C27H10O7
IUPAC Name (6z,14z)-4,19-dimethylene-6-[4-methylene-3-oxo-5-(oxomethylene)tetrahydrofuran-2-ylidene]bicyclo[9.8.0]nonadeca-11,12,14-trien-2,9,17-triyne-5,7,8,16-tetrone
Molecular Mass 446.364 g·mol−1
Heat of Formation -1585.1 ± 16.7 kJ·mol−1
Dipole Moment 4.20 ± 1.08 D
Volume 622.09 Å 3
Surface Area 459.62 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy 1.30 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5s,9r,10s,13s,14s,16s,17s)-17-[(1r)-1-[(2s,3s,4s,5s)-4-ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyl-2-tetrahydrofuranyl]-2-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
  • (3s,5s,9r,10s,13s,14s,16s,17s)-17-[(1r)-1-[(2s,3s,4s,5s)-4-ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyl-oxolan-2-yl]-2-hydroxy-ethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
  • (3s,5s,9r,10s,13s,14s,16s,17s)-17-[(1r)-1-[(2s,3s,4s,5s)-4-ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]-2-hydroxy-ethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
  • (3s,5s,9r,10s,13s,14s,16s,17s)-17-[(1r)-1-[(2s,3s,4s,5s)-4-ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
  • (3s,5s,9r,10s,13s,14s,16s,17s)-17-[(1r)-1-[(2s,3s,4s,5s)-4-ethyl-3-hydroxy-5-methyl-5-methylol-tetrahydrofuran-2-yl]-2-hydroxy-ethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
InChIKey WTAODDALTKKQHM-LKMZUHJLSA-N
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