ChemSpider 2D Image | (2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-12-Hydroxy-2,4a,6a,12b-tetramethyl-11-oxo-9-(3-pyridinyl)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodecahydro-11H-pyrano[4',3':2,3]chromeno[6,5-f][1,3]benzodioxin-6- yl valerate | C32H41NO8

(2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-12-Hydroxy-2,4a,6a,12b-tetramethyl-11-oxo-9-(3-pyridinyl)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodecahydro-11H-pyrano[4',3':2,3]chromeno[6,5-f][1,3]benzodioxin-6- yl valerate

  • Molecular FormulaC32H41NO8
  • Average mass567.670 Da
  • Monoisotopic mass567.283203 Da
  • ChemSpider ID9975788

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-12-Hydroxy-2,4a,6a,12b-tetramethyl-11-oxo-9-(3-pyridinyl)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodecahydro-11H-pyrano[4',3':2,3]chromeno[6,5-f][1,3]benzodioxin-6- yl valerate [ACD/IUPAC Name]
(2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-12-Hydroxy-2,4a,6a,12b-tetramethyl-11-oxo-9-(3-pyridinyl)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodecahydro-11H-pyrano[4',3':2,3]chromeno[6,5-f][1,3]benzodioxin-6- ylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, (2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodecahydro-12-hydroxy-2,4a,6a,12b-tetramethyl-11-oxo-9-(3-pyridinyl)-11H-pyrano[3'',4'':5',6']pyrano[3',2':5 ,6]naphtho[2,1-d]-1,3-dioxin-6-yl ester [ACD/Index Name]
Valérate de (2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-12-hydroxy-2,4a,6a,12b-tétraméthyl-11-oxo-9-(3-pyridinyl)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodécahydro-11H-pyrano[4',3':2,3]chroméno[6,5-f][1,3]be nzodioxin-6-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 691.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 372.2±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 148.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 647.17
ACD/KOC (pH 5.5): 3317.45
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 841.76
ACD/KOC (pH 7.4): 4314.88
Polar Surface Area: 113 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 440.1±5.0 cm3

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