ChemSpider 2D Image | (1R,3R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3,3a,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-carbaldehyde | C29H40O10

(1R,3R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3,3a,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-carbaldehyde

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID24686341

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1R,3R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3,3a,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-carbaldehyd [German] [ACD/IUPAC Name]
(1R,3R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3,3a,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-carbaldehyde [ACD/IUPAC Name]
(1R,3R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3,3a,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-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-3,3a,11,11a-tetrahydroxy-9,15a-dimethyl-, (1R,3R,3aS,3bR,5aS,6aR,7aS,9R ,11S,11aS,12aR,13aR,13bS,15aR)- [ACD/Index Name]
15β-hydroxycalotropin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL448177/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 751.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.9±6.0 kJ/mol
Flash Point: 246.8±26.4 °C
Index of Refraction: 1.644
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.71
ACD/KOC (pH 5.5): 177.13
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.71
ACD/KOC (pH 7.4): 177.10
Polar Surface Area: 152 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 376.4±3.0 cm3

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