ChemSpider 2D Image | (5xi)-11-Hydroxy-12-[(3-methyl-2-butenoyl)oxy]abieta-8(14),9(11),12-trien-19-yl 3,4-dihydroxybenzoate | C32H40O7

(5ξ)-11-Hydroxy-12-[(3-methyl-2-butenoyl)oxy]abieta-8(14),9(11),12-trien-19-yl 3,4-dihydroxybenzoate

  • Molecular FormulaC32H40O7
  • Average mass536.656 Da
  • Monoisotopic mass536.277405 Da
  • ChemSpider ID9148720

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(5ξ)-11-Hydroxy-12-[(3-methyl-2-butenoyl)oxy]abieta-8(14),9(11),12-trien-19-yl 3,4-dihydroxybenzoate [ACD/IUPAC Name]
(5ξ)-11-Hydroxy-12-[(3-methyl-2-butenoyl)oxy]abieta-8(14),9(11),12-trien-19-yl-3,4-dihydroxybenzoat [German] [ACD/IUPAC Name]
3,4-Dihydroxybenzoate de (5ξ)-11-hydroxy-12-[(3-méthyl-2-butenoyl)oxy]abiéta-8(14),9(11),12-trién-19-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dihydroxy-, [(1S,4aS)-1,2,3,4,4a,9,10,10a-octahydro-5-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-1-phenanthrenyl]methyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 690.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 218.9±25.0 °C
Index of Refraction: 1.579
Molar Refractivity: 149.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.61
ACD/LogD (pH 5.5): 7.64
ACD/BCF (pH 5.5): 379341.22
ACD/KOC (pH 5.5): 342409.19
ACD/LogD (pH 7.4): 7.52
ACD/BCF (pH 7.4): 284687.94
ACD/KOC (pH 7.4): 256971.20
Polar Surface Area: 113 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 450.7±3.0 cm3

Click to predict properties on the Chemicalize site


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