Methyl [(1S,3S,5S,7S,8S,9R,11S,12S,13R,16S)-5,11-Diacetoxy-13-(3-Furyl)-16-Hydroxy-6,6,8,12-Tetramethyl-17-Methylene-15-Oxo-2,14-Dioxatetracyclo[7.7.1.0~1,12~.0~3,8~]Heptadec-7-Yl]Acetate

Molecule SVG Image

Properties Simple | Detailed

Formula C31H40O11
IUPAC Name methyl [(1s,3s,5s,7s,8s,9r,11s,12s,13r,16s)-5,11-diacetoxy-13-(3-furyl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylene-15-oxo-2,14-dioxatetracyclo[7.7.1.0 1,12 .0 3,8 ]heptadec-7-yl]acetate
Molecular Mass 588.643 g·mol−1
Heat of Formation -1930.4 ± 16.7 kJ·mol−1
Dipole Moment 5.75 ± 1.08 D
Volume 664.91 Å 3
Surface Area 441.59 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy 0.49 ± eV
Point Group Symmetry C1
Synonyms
  • d-homo-24-nor-17-oxa-6,7-secochola-7,20,22-triene-6-carboxylic acid, 3,12-bis(acetyloxy)-1,14:21,23-diepoxy-15-hydroxy-4,4-diemthyl-16-oxo-, methyl ester, (1alpha,3beta,5beta,12alpha,13alpha,14beta,15beta,17aalpha)-
  • d-homo-24-nor-17-oxa-6,7-secochola-7,20,22-triene-6-carboxylic acid, 3,12-bis(acetyloxy)-1,14:21,23-diepoxy-15-hydroxy-4,4-dimethyl-16-oxo-, methyl ester, (1alpha,3beta,5beta,12alpha,13alpha,14beta,15beta,17aalpha)-
InChIKey FPZCLGWPFTXULY-IXRXKZEESA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O