ChemSpider 2D Image | Methyl (1S,4aR,6S,6aR,7S,11aS,11bS)-6-acetoxy-1,4a-dihydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylate | C23H32O7

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

  • Molecular FormulaC23H32O7
  • Average mass420.496 Da
  • Monoisotopic mass420.214813 Da
  • ChemSpider ID62782741

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,4aR,6S,6aR,7S,11aS,11bS)-6-Acétoxy-1,4a-dihydroxy-4,4,11b-triméthyl-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 (1S,4aR,6S,6aR,7S,11aS,11bS)-6-acetoxy-1,4a-dihydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aR,6S,6aR,7S,11aS,11bS)-6-acetoxy-1,4a-dihydroxy-4,4,11b-trimethyl-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-1,4a-dihydroxy-4,4,11b-trimethyl-, methyl ester, (1S,4aR,6S,6aR,7S,11aS,11bS)- [ACD/Index Name]
1616757-59-5 [RN]
Caesalpine A
Methyl (1S,4aR,6S,6aR,7S,11aS,11bS)-6-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[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: 515.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 265.8±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 107.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.82
ACD/KOC (pH 5.5): 1747.95
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.82
ACD/KOC (pH 7.4): 1747.95
Polar Surface Area: 106 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 330.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement