ChemSpider 2D Image | Calotropin | C29H40O9

Calotropin

  • Molecular FormulaC29H40O9
  • Average mass532.622 Da
  • Monoisotopic mass532.267212 Da
  • ChemSpider ID15326

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3a,11,11a-Trihydroxy-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,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3a,11,11a-Trihydroxy-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 e-13a-carbaldehyde [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3a,11,11a-Trihydroxy-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]dioxin e-13a-carbaldéhyde [French] [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3a,11,11a-Trihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)icosahydro-7aH,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-13a-carbaldehyde
[2a(2S,3S,4S,6R),3b,5a]-14-Hydroxy-19-oxo-3,2-[(tetrahydro-3,4-dihydroxy-6-methyl-2H-pyran-2,3-diyl)bis(oxy)]card-20(22)-enolide
1986-70-5 [RN]
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-9,15a-dimethyl-, (1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11 aS,12aR,13aR,13bS,15aR)- [ACD/Index 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-9,15a-dimethyl-, (1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-
Calotropin
Card-20(22)-enolide, 14-hydroxy-19-oxo-3,2-((tetrahydro-3,4-dihydroxy-6-methyl-2H-pyran-2,3-diyl)bis(oxy))-, (2α(2S,4S,6R),3β,5α)-
More...

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

3XK21U1BZS [DBID]
C08855 [DBID]
HSDB 3470 [DBID]
NSC 143925 [DBID]
UNII:3XK21U1BZS [DBID]
UNII-3XK21U1BZS [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 733.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.2±6.0 kJ/mol
Flash Point: 241.5±26.4 °C
Index of Refraction: 1.629
Molar Refractivity: 134.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.84
ACD/KOC (pH 5.5): 742.01
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.83
ACD/KOC (pH 7.4): 741.90
Polar Surface Area: 132 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 379.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement