ChemSpider 2D Image | (1alpha,2alpha,3alpha,7alpha,11alpha,12alpha,13alpha)-1,7-Diacetoxy-2,8,13-trihydroxy-13-methyl-14-oxo-12-vinylpodocarpane-3,11-diyl dibenzoate | C38H44O12

(1α,2α,3α,7α,11α,12α,13α)-1,7-Diacetoxy-2,8,13-trihydroxy-13-methyl-14-oxo-12-vinylpodocarpane-3,11-diyl dibenzoate

  • Molecular FormulaC38H44O12
  • Average mass692.749 Da
  • Monoisotopic mass692.283264 Da
  • ChemSpider ID9665750

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1α,2α,3α,7α,11α,12α,13α)-1,7-Diacetoxy-2,8,13-trihydroxy-13-methyl-14-oxo-12-vinylpodocarpan-3,11-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1α,2α,3α,7α,11α,12α,13α)-1,7-Diacetoxy-2,8,13-trihydroxy-13-methyl-14-oxo-12-vinylpodocarpane-3,11-diyl dibenzoate [ACD/IUPAC Name]
1(2H)-Phenanthrenone, 5,10-bis(acetyloxy)-4,7-bis(benzoyloxy)-3-ethenyldodecahydro-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-, (2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)- [ACD/Index Name]
Dibenzoate de (1α,2α,3α,7α,11α,12α,13α)-1,7-diacétoxy-2,8,13-trihydroxy-13-méthyl-14-oxo-12-vinylpodocarpane-3,11-diyle [French] [ACD/IUPAC Name]
(1α,2α,3α,7α,11α,12α,13α)-1,7-bis(acetyloxy)-12-ethenyl-2,8,13-trihydroxy-13-methyl-14-oxopodocarpane-3,11-diyl dibenzoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449565/
staminol C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 763.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 230.4±26.4 °C
Index of Refraction: 1.604
Molar Refractivity: 177.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8048.03
ACD/KOC (pH 5.5): 21741.13
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8042.57
ACD/KOC (pH 7.4): 21726.39
Polar Surface Area: 183 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 516.1±5.0 cm3

Click to predict properties on the Chemicalize site


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