ChemSpider 2D Image | 3a,11,11a-Trihydroxy-9-(hydroxymethyl)-15a-methyl-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-carbaldehyde | C29H40O10

3a,11,11a-Trihydroxy-9-(hydroxymethyl)-15a-methyl-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-carbaldehyde

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID24624385

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

3a,11,11a-Trihydroxy-9-(hydroxymethyl)-15a-methyl-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-carbaldehyd [German] [ACD/IUPAC Name]
3a,11,11a-Trihydroxy-9-(hydroxymethyl)-15a-methyl-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-carbaldehyde [ACD/IUPAC Name]
3a,11,11a-Trihydroxy-9-(hydroxyméthyl)-15a-méthyl-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-carbaldéhyde [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-3a,11,11a-trihydroxy-9-(hydroxymethyl)-15a-methyl- [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: 776.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.8±6.0 kJ/mol
Flash Point: 255.9±26.4 °C
Index of Refraction: 1.640
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.88
ACD/KOC (pH 5.5): 274.17
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.88
ACD/KOC (pH 7.4): 274.12
Polar Surface Area: 152 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 378.0±3.0 cm3

Click to predict properties on the Chemicalize site


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