ChemSpider 2D Image | Pulcherrimin A | C34H36O9

Pulcherrimin A

  • Molecular FormulaC34H36O9
  • Average mass588.644 Da
  • Monoisotopic mass588.235962 Da
  • ChemSpider ID8873947

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-5,6-Bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-4-carbonsäure [German] [ACD/IUPAC Name]
(3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-5,6-Bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-4-carboxylic acid [ACD/IUPAC Name]
Acide (3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-triméthyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodécahydrophénanthro[3,2-b]furane-4-carboxylique [French] [ACD/IUPAC Name]
Phenanthro[3,2-b]furan-4-carboxylic acid, 5,6-bis(benzoyloxy)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-3,4a-dihydroxy-4,7,11b-trimethyl-, (3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)- [ACD/Index Name]
Pulcherrimin A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 754.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.3±3.0 kJ/mol
Flash Point: 410.0±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 154.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.35
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 474.54
ACD/KOC (pH 5.5): 747.03
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 15.47
ACD/KOC (pH 7.4): 24.36
Polar Surface Area: 144 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 425.9±5.0 cm3

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