ChemSpider 2D Image | (4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6,10a-Trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-5-yl benzoate | C27H34O7

(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6,10a-Trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-5-yl benzoate

  • Molecular FormulaC27H34O7
  • Average mass470.555 Da
  • Monoisotopic mass470.230438 Da
  • ChemSpider ID24672655

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6,10a-Trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-5-yl benzoate [ACD/IUPAC Name]
(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6,10a-Trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-5-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6,10a-trihydroxy-4,4,7,11b-tétraméthyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tétradécahydrophénanthro[3,2-b]furan-5-yle [French] [ACD/IUPAC Name]
Phenanthro[3,2-b]furan-9(1H)-one, 5-(benzoyloxy)-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydro-4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-, (4aR,5R,6R,6aS,7R,10aR,11aS,11bR)- [ACD/Index Name]
[(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate
1228964-10-0 [RN]
12-Demethylneocaesalpin F
MFCD28009422

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

Density: 1.3±0.1 g/cm3
Boiling Point: 659.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 219.8±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.41
ACD/KOC (pH 5.5): 1136.98
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.26
ACD/KOC (pH 7.4): 1135.67
Polar Surface Area: 113 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 353.0±5.0 cm3

Click to predict properties on the Chemicalize site


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