ChemSpider 2D Image | Methyl (4aR,6S,6aR,7S,11aS,11bR)-6-acetoxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylate | C23H30O7

Methyl (4aR,6S,6aR,7S,11aS,11bR)-6-acetoxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylate

  • Molecular FormulaC23H30O7
  • Average mass418.480 Da
  • Monoisotopic mass418.199158 Da
  • ChemSpider ID62782742

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4aR,6S,6aR,7S,11aS,11bR)-6-Acétoxy-4a-hydroxy-4,4,11b-triméthyl-1-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodécahydrophénanthro[3,2-b]furane-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (4aR,6S,6aR,7S,11aS,11bR)-6-acetoxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylate [ACD/IUPAC Name]
Methyl-(4aR,6S,6aR,7S,11aS,11bR)-6-acetoxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylat [German] [ACD/IUPAC Name]
Phenanthro[3,2-b]furan-7-carboxylic acid, 6-(acetyloxy)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4a-hydroxy-4,4,11b-trimethyl-1-oxo-, methyl ester, (4aR,6S,6aR,7S,11aS,11bR)- [ACD/Index Name]
1616757-60-8 [RN]
Caesalpine B
Methyl (4aR,6S,6aR,7S,11aS,11bR)-6-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 514.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 264.8±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 106.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.65
ACD/KOC (pH 5.5): 1218.42
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.65
ACD/KOC (pH 7.4): 1218.42
Polar Surface Area: 103 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 329.7±5.0 cm3

Click to predict properties on the Chemicalize site


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