ChemSpider 2D Image | 3-{[(4aR,6aR,7R,10aR,10bR)-2-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,10b-dimethyl-8-methylene-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one | C28H40O6

3-{[(4aR,6aR,7R,10aR,10bR)-2-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,10b-dimethyl-8-methylene-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID24716530

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-{[(4aR,6aR,7R,10aR,10bR)-2-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,10b-dimethyl-8-methylen-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
3-{[(4aR,6aR,7R,10aR,10bR)-2-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,10b-dimethyl-8-methylene-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one [ACD/IUPAC Name]
3-{[(4aR,6aR,7R,10aR,10bR)-2-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,10b-diméthyl-8-méthylène-4a,5,6,6a,7,8,9,10,10a,10b-décahydro-1H-benzo[f]chromén-7-yl]méthyl}-2-méthoxy-5,6-diméthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 3-[[(4aR,6aR,7R,10aR,10bR)-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-2-hydroxy-3-(1-hydroxy-1-methylethyl)-6a,10b-dimethyl-8-methylene-1H-naphtho[2,1-b]pyran-7-yl]methyl]-2-methoxy-5,6-dime thyl- [ACD/Index Name]
CANDELALIDE B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516634/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 615.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.7±6.0 kJ/mol
Flash Point: 198.4±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 129.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9815.87
ACD/KOC (pH 5.5): 25061.79
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9815.75
ACD/KOC (pH 7.4): 25061.49
Polar Surface Area: 85 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 398.6±5.0 cm3

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