ChemSpider 2D Image | (3aR,5aR,7aR,7bR,8R,10S,10aS,12aR,13aS)-7b,8,12a-Trihydroxy-10-{(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-2-propanyl}-5,5,10a-trimethylhexadecahydro-2H-furo[3,2-b]indeno[4',5':5,
6]cyclohepta[1,2-c]furan-2-one | C29H42O9

(3aR,5aR,7aR,7bR,8R,10S,10aS,12aR,13aS)-7b,8,12a-Trihydroxy-10-{(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-2-propanyl}-5,5,10a-trimethylhexadecahydro-2H-furo[3,2-b]indeno[4',5':5, 6]cyclohepta[1,2-c]furan-2-one

  • Molecular FormulaC29H42O9
  • Average mass534.638 Da
  • Monoisotopic mass534.282898 Da
  • ChemSpider ID26341376
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3aR,5aR,7aR,7bR,8R,10S,10aS,12aR,13aS)-7b,8,12a-Trihydroxy-10-{(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-2-propanyl}-5,5,10a-trimethylhexadecahydro-2H-furo[3,2-b]indeno[4',5':5, 6]cyclohepta[1,2-c]furan-2-on [German] [ACD/IUPAC Name]
(3aR,5aR,7aR,7bR,8R,10S,10aS,12aR,13aS)-7b,8,12a-Trihydroxy-10-{(1R,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-2-propanyl}-5,5,10a-trimethylhexadecahydro-2H-furo[3,2-b]indeno[4',5':5, 6]cyclohepta[1,2-c]furan-2-one [ACD/IUPAC Name]
(3aR,5aR,7aR,7bR,8R,10S,10aS,12aR,13aS)-7b,8,12a-Trihydroxy-10-{(1R,2R)-1-hydroxy-1-[(2S)-4-méthyl-5-oxo-2,5-dihydro-2-furanyl]-2-propanyl}-5,5,10a-triméthylhexadécahydro-2H-furo[3,2-b]indéno[4',5':5, 6]cyclohepta[1,2-c]furan-2-one [French] [ACD/IUPAC Name]
2H-Furo[3,2-b]indeno[4',5':5,6]cyclohepta[1,2-c]furan-2-one, 10-[(1R,2R)-2-[(2S)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]-2-hydroxy-1-methylethyl]hexadecahydro-7b,8,12a-trihydroxy-5,5,10a-trimethyl-, (3a R,5aR,7aR,7bR,8R,10S,10aS,12aR,13aS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 742.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.5±6.0 kJ/mol
Flash Point: 242.6±26.4 °C
Index of Refraction: 1.608
Molar Refractivity: 135.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.31
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 54.25
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 54.25
Polar Surface Area: 143 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 391.2±5.0 cm3

Click to predict properties on the Chemicalize site






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