{(1S,2R,3R,6E,8S,9R,10S,12S,14E,16S)-9-[(4,6-Dideoxy-3-O-Methyl-β-D-Xylo-Hexopyranosyl)Oxy]-12-Hydroxy-3,8,10,12-Tetramethyl-5,13-Dioxo-4,17-Dioxabicyclo[14.1.0]Heptadeca-6,14-Dien-2-Yl}Methyl 6-Deoxy-2,3-Di-O-Methyl-β-D-Allopyranoside

Molecule SVG Image

Properties Simple | Detailed

Formula C35H44O14
IUPAC Name (1s,2r,3r,6e,8s,9r,10s,12s,14e,16s)-12-hydroxy-2-[[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2s,3r,4s,6r)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
Molecular Mass 688.715 g·mol−1
Heat of Formation -2416.6 ± 16.7 kJ·mol−1
Dipole Moment 2.51 ± 1.08 D
Volume 855.77 Å 3
Surface Area 650.27 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy 2.90 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2r,3r,6e,8s,9r,10s,12s,14e,16s)-12-hydroxy-2-[[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyl-2-tetrahydropyranyl]oxymethyl]-9-[[(2s,3r,4s,6r)-3-hydroxy-4-methoxy-6-methyl-2-tetrahydropyranyl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
  • (1s,2r,3r,6e,8s,9r,10s,12s,14e,16s)-12-hydroxy-2-[[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyl-oxan-2-yl]oxymethyl]-9-[(2s,3r,4s,6r)-3-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
  • (1s,2r,3r,6e,8s,9r,10s,12s,14e,16s)-12-hydroxy-2-[[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-9-[(2s,3r,4s,6r)-3-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
  • (1s,2r,3r,6e,8s,9r,10s,12s,14e,16s)-12-hydroxy-2-[[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-9-[(2s,3r,4s,6r)-3-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-quinone
  • 4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione,2-[[(6-deoxy-2,3-di-o-methyl-.beta.-d-allopyranosyl)oxy]methyl]-9-[(4,6-dideoxy-3-o-methyl-.beta.-d-xylo-hexopyranosyl)oxy]-12-hydroxy-3,8,10,12-tetramethyl-, (1s,2r,3r,6e,8s,9s,10s,12s,14e,16s)-
  • chalcomycin (8ci)(9ci)
CAS Number(s)
  • 20283-48-1
InChIKey KLGADJPDTCIJLO-FCNIXBKESA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O