ChemSpider 2D Image | (1R,2S,3S,4R,7S,8R,9R,10R,11S,13S,14R,17R)-13-Chloro-8,17-dimethyl-12-methylene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.0~1,14~.0~3,8~]octadecane-4,2'-oxirane]-2,7,9,10-tetrayl tetraacetate | C28H35ClO12

(1R,2S,3S,4R,7S,8R,9R,10R,11S,13S,14R,17R)-13-Chloro-8,17-dimethyl-12-methylene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-2,7,9,10-tetrayl tetraacetate

  • Molecular FormulaC28H35ClO12
  • Average mass599.023 Da
  • Monoisotopic mass598.181702 Da
  • ChemSpider ID8613952

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1R,2S,3S,4R,7S,8R,9R,10R,11S,13S,14R,17R)-13-Chloro-8,17-dimethyl-12-methylene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-2,7,9,10-tetrayl tetraacetate [ACD/IUPAC Name]
praelolide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 686.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 210.3±30.5 °C
Index of Refraction: 1.554
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.91
ACD/KOC (pH 5.5): 521.65
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.91
ACD/KOC (pH 7.4): 521.65
Polar Surface Area: 153 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 432.0±5.0 cm3

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