ChemSpider 2D Image | 4-{(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl}-3,
4-dihydroxy-5,5-dimethyldihydro-2(3H)-furanone (non-preferred name) | C29H44O11

4-{(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl}-3, 4-dihydroxy-5,5-dimethyldihydro-2(3H)-furanone (non-preferred name)

  • Molecular FormulaC29H44O11
  • Average mass568.653 Da
  • Monoisotopic mass568.288391 Da
  • ChemSpider ID113385291
  • defined stereocentres - 11 of 13 defined stereocentres


More details:






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

4-{(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl}-3, 4-dihydroxy-5,5-dimethyldihydro-2(3H)-furanon (non-preferred name) [German] [ACD/IUPAC Name]
4-{(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl}-3, 4-dihydroxy-5,5-dimethyldihydro-2(3H)-furanone (non-preferred name) [ACD/IUPAC Name]
4-{(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tétrahydroxy-10,13-diméthyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]butyl}-3, 4-dihydroxy-5,5-diméthyldihydro-2(3H)-furanone (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 801.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.8±6.0 kJ/mol
Flash Point: 259.9±27.8 °C
Index of Refraction: 1.642
Molar Refractivity: 139.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -2.20
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.12
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.12
Polar Surface Area: 205 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 387.4±5.0 cm3

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