ChemSpider 2D Image | Asclepin | C31H42O10

Asclepin

  • Molecular FormulaC31H42O10
  • Average mass574.659 Da
  • Monoisotopic mass574.277771 Da
  • ChemSpider ID390421

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-13a-Formyl-3a,11a-dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]d ioxin-11-yl acetate [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-13a-Formyl-3a,11a-dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]d ioxin-11-yl-acetat [German] [ACD/IUPAC Name]
7aH,13aH-Cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-13a-carboxaldehyde, 11-(acetyloxy)-1-(2,5-dihydro-5-oxo-3-furanyl)eicosahydro-3a,11a-dihydroxy-9,15a-dimethyl-, (1R,3aS,3bR,5aS,6aR,7a S,9R,11S,11aS,12aR,13aR,13bS,15aR)- [ACD/Index Name]
Acétate de (1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-13a-formyl-3a,11a-dihydroxy-9,15a-diméthyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,7aH-cyclopenta[7,8]phénanthro[2,3-b]pyrano[3 ,2-e][1,4]dioxin-11-yle [French] [ACD/IUPAC Name]
Asclepin
253-110-8 [EINECS]
2A(2S,3S,4S,6R),3β,5A]-2,3-[[4-ACETOXYTETRAHYDRO-3-HYDROXY-6-METHYL-2H-PYRAN-3,2-DIYL]BIS(OXY)]-14-HYDROXY-19-OXOCARD-20(22)-ENOLIDE
3'-O-Acetylcalotropin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL445086/

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

C08849 [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: 723.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.6±6.0 kJ/mol
Flash Point: 232.2±26.4 °C
Index of Refraction: 1.599
Molar Refractivity: 143.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.73
ACD/KOC (pH 5.5): 770.51
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.71
ACD/KOC (pH 7.4): 770.29
Polar Surface Area: 138 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 419.0±5.0 cm3

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