(3β,14β)-14-Hydroxy-20-Oxopregn-5-En-3-Yl 6-O-β-D-Glucopyranosyl-β-D-Glucopyranoside

Molecule SVG Image

Properties Simple | Detailed

Formula C33H52O13
IUPAC Name (2r,3r,4s,5s,6r)-2-[[(2r,3s,4s,5r,6r)-6-[[(3s,8r,9s,10r,13r,14s,17s)-17-acetyl-14-hydroxy-10,13-dimethyl-1,4,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-id-3-yl]oxy]-3,4,5-trioxido-tetrahydropyran-2,3,4,5,6-pentaid-2-yl]methoxy]-6-(oxidomethyl)tetrahydropyran-2,3,4,5,6-pentaide-3,4,5-triolate
Molecular Mass 656.758 g·mol−1
Heat of Formation -2586.5 ± 16.7 kJ·mol−1
Dipole Moment 6.01 ± 1.08 D
Volume 776.59 Å 3
Surface Area 578.2 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy 3.55 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(3s,8r,9s,10r,13r,14s,17s)-14-hydroxy-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
  • 1-[(3s,8r,9s,10r,13r,14s,17s)-14-hydroxy-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
  • 1-[(3s,8r,9s,10r,13r,14s,17s)-14-hydroxy-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
  • 1-[(3s,8r,9s,10r,13r,14s,17s)-14-hydroxy-10,13-dimethyl-3-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
  • carumbelloside i
CAS Number(s)
  • 155740-22-0
InChIKey ONTHLGJMCGABMK-DAVNDCIYSA-N
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