Methyl (2E)-3-[(1S,2R,5S,7R,9S,11R,12R,13S,14S,15R,16S,17R)-12-Formyl-14,15-Dihydroxy-7,16-Dimethyl-6,8,20,23-Tetraoxaheptacyclo[15.3.2.1~5,9~.1~7,11~.0~1,16~.0~2,13~.0~5,12~]Tetracos-18-En-18-Yl]Acrylate

Molecule SVG Image

Properties Simple | Detailed

Formula C27H34O9
IUPAC Name methyl (2e)-3-[(1s,2r,5s,7r,9s,11r,12r,13s,14s,15r,16s,17r)-12-formyl-14,15-dihydroxy-7,16-dimethyl-6,8,20,23-tetraoxaheptacyclo[15.3.2.1 5,9 .1 7,11 .0 1,16 .0 2,13 .0 5,12 ]tetracos-18-en-18-yl]acrylate
Molecular Mass 502.553 g·mol−1
Heat of Formation -1586.9 ± 16.7 kJ·mol−1
Dipole Moment 3.60 ± 1.08 D
Volume 553.47 Å 3
Surface Area 423.43 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy 2.54 ± eV
Point Group Symmetry C1
Synonyms
  • 10h-oxireno[5,6][2]benzopyrano[4,3-c]quinolin-10-one, 11-[(acetyloxy)methyl]-6,6a,7,8,8a,9a,9b,11-octahydro-6,6,8a-trimethyl-, (6as,8ar,9as,9bs)-
  • methyl [1beta,3beta,5beta,11alpha,12alpha]-(22e)-1,3,5-ethylidynetris(oxy)-14,21-epoxy-11,12-dihydroxy-19-oxo-5beta,14beta-chola-20,22-dien-24-oate
  • methyl daigremonate
  • methyl rel-(2e)-3-[(1r,2s,5r,7s,9r,11s,12s,13r,14r,15s,16r,17s)-12-formyl-14,15-dihydroxy-7,16-dimethyl-6,8,20,23-tetraoxaheptacyclo[15.3.2.1~5,9~.1~7,11~.0~1,16~.0~2,13~.0~5,12~]tetracos-18-en-18-yl]
InChIKey ITDCKIJSDFBBAV-FTAWKBMKSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O