Cymarin

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Formula C30H44O9
IUPAC Name (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
Molecular Mass 548.665 g·mol−1
Heat of Formation -1734.6 ± 16.7 kJ·mol−1
Dipole Moment 11.97 ± 1.08 D
Volume 646.21 Å 3
Surface Area 486.45 Å 2
HOMO Energy -9.75 ± 0.55 eV
LUMO Energy 2.88 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-17-(5-keto-2h-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyl-2-tetrahydropyranyl]oxy]-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carboxaldehyde
  • acon0_000820
  • acon1_001275
  • megxp0_001730
  • smp1_000086
CAS Number(s)
  • 508-77-0
InChIKey XQCGNURMLWFQJR-ZNDDOCHDSA-N
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