(7β,17R,19E,21Alpha)-21-Hydroxy-1,2-Didehydro-2,7-Dihydro-7,17-Cyclosarpagan-17-Yl Acetate

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Formula C21H22N2O3
IUPAC Name (7beta,17r,19e,21alpha)-21-hydroxy-1,2-didehydro-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate
Molecular Mass 350.411 g·mol−1
Heat of Formation -250.6 ± 16.7 kJ·mol−1
Dipole Moment 5.10 ± 1.08 D
Volume 406.83 Å 3
Surface Area 329.17 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy -0.46 ± eV
Point Group Symmetry C1
Synonyms
  • (19e)-21-hydroxy-1,2-didehydro-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate
  • 1/c21h22n2o3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25h,8-9h2,1-2h3/b11-3+/t12?,15?,16?,17?,19?,20-,21?/m1/s
InChIKey BERYBAUEDCRDKM-FKFYEQBHSA-N
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