ChemSpider 2D Image | (2Z)-5-[(3alpha,5xi,9xi,13alpha,14beta)-3-(2-Carboxyacetoxy)-13-hydroxy-8,13-dimethylpodocarpan-14-yl]-3-methyl-2-pentenoic acid | C28H44O7

(2Z)-5-[(3α,5ξ,9ξ,13α,14β)-3-(2-Carboxyacetoxy)-13-hydroxy-8,13-dimethylpodocarpan-14-yl]-3-methyl-2-pentenoic acid

  • Molecular FormulaC28H44O7
  • Average mass492.645 Da
  • Monoisotopic mass492.308716 Da
  • ChemSpider ID84487476

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2Z)-5-[(3α,5ξ,9ξ,13α,14β)-3-(2-Carboxyacetoxy)-13-hydroxy-8,13-dimethylpodocarpan-14-yl]-3-methyl-2-pentenoic acid [ACD/IUPAC Name]
(2Z)-5-[(3α,5ξ,9ξ,13α,14β)-3-(2-Carboxyacetoxy)-13-hydroxy-8,13-dimethylpodocarpan-14-yl]-3-methyl-2-pentensäure [German] [ACD/IUPAC Name]
Acide (2Z)-5-[(3α,5ξ,9ξ,13α,14β)-3-(2-carboxyacétoxy)-13-hydroxy-8,13-diméthylpodocarpan-14-yl]-3-méthyl-2-penténoïque [French] [ACD/IUPAC Name]
Propanedioic acid, mono[(2R,4aR,7S,8S,8aR)-8-[(3Z)-4-carboxy-3-methyl-3-buten-1-yl]tetradecahydro-7-hydroxy-1,1,4a,7,8a-pentamethyl-2-phenanthrenyl] ester [ACD/Index Name]
(Z)-5-[(1S,2S,4bR,7R,10aR)-7-(2-carboxyacetyl)oxy-2-hydroxy-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-3-methylpent-2-enoic acid
Compound NP-023010

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

Density: 1.2±0.1 g/cm3
Boiling Point: 630.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.8±6.0 kJ/mol
Flash Point: 200.2±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 11.20
ACD/KOC (pH 5.5): 23.55
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 416.3±5.0 cm3

Click to predict properties on the Chemicalize site


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