ChemSpider 2D Image | (1S,3aS,3bR,6aR,9R,11R,11aS,12aR,13aR,15aS)-1,3a,11,11a-Tetrahydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-7aH,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-13a-car baldehyde | C29H40O10

(1S,3aS,3bR,6aR,9R,11R,11aS,12aR,13aR,15aS)-1,3a,11,11a-Tetrahydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-7aH,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-13a-car baldehyde

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID22913348

  • defined stereocentres - 10 of 13 defined stereocentres

More details:

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

(1S,3aS,3bR,6aR,9R,11R,11aS,12aR,13aR,15aS)-1,3a,11,11a-Tetrahydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-7aH,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-13a-carb aldehyd [German] [ACD/IUPAC Name]
(1S,3aS,3bR,6aR,9R,11R,11aS,12aR,13aR,15aS)-1,3a,11,11a-Tetrahydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-7aH,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-13a-car baldehyde [ACD/IUPAC Name]
(1S,3aS,3bR,6aR,9R,11R,11aS,12aR,13aR,15aS)-1,3a,11,11a-Tétrahydroxy-9,15a-diméthyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-7aH,13aH-cyclopenta[7,8]phénanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-13a-car baldéhyde [French] [ACD/IUPAC Name]
7aH,13aH-Cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-13a-carboxaldehyde, 1-(2,5-dihydro-5-oxo-3-furanyl)eicosahydro-1,3a,11,11a-tetrahydroxy-9,15a-dimethyl-, (1S,3aS,3bR,6aR,9R,11R,11aS,1 2aR,13aR,15aS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 769.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.7±6.0 kJ/mol
Flash Point: 253.4±26.4 °C
Index of Refraction: 1.647
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.19
ACD/KOC (pH 5.5): 232.36
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.19
ACD/KOC (pH 7.4): 232.32
Polar Surface Area: 152 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 73.6±3.0 dyne/cm
Molar Volume: 374.9±3.0 cm3

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