ChemSpider 2D Image | Methyl (1R,2S,11R,12R,14R,16S,18R)-11,16-dihydroxy-2,6,6,11,14,16-hexamethyl-8,15,17-trioxo-1H-spiro[7-oxatetracyclo[12.3.1.0~2,12~.0~5,10~]octadeca-4,9-diene-18,2'-oxirane]-1-carboxylate | C26H32O9

Methyl (1R,2S,11R,12R,14R,16S,18R)-11,16-dihydroxy-2,6,6,11,14,16-hexamethyl-8,15,17-trioxo-1H-spiro[7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,9-diene-18,2'-oxirane]-1-carboxylate

  • Molecular FormulaC26H32O9
  • Average mass488.527 Da
  • Monoisotopic mass488.204620 Da
  • ChemSpider ID76785990

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Methyl (1R,2S,11R,12R,14R,16S,18R)-11,16-dihydroxy-2,6,6,11,14,16-hexamethyl-8,15,17-trioxo-1H-spiro[7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,9-diene-18,2'-oxirane]-1-carboxylate [ACD/IUPAC Name]
Purpurogenolide B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 695.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.4±6.0 kJ/mol
Flash Point: 233.7±25.0 °C
Index of Refraction: 1.603
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.21
ACD/KOC (pH 5.5): 380.01
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.16
ACD/KOC (pH 7.4): 379.39
Polar Surface Area: 140 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 350.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement