ChemSpider 2D Image | (3beta,5alpha,6alpha,9beta,14xi)-14-Methyl-9,19-cycloergost-24(28)-ene-3,6-diol | C29H48O2

(3β,5α,6α,9β,14ξ)-14-Methyl-9,19-cycloergost-24(28)-ene-3,6-diol

  • Molecular FormulaC29H48O2
  • Average mass428.690 Da
  • Monoisotopic mass428.365417 Da
  • ChemSpider ID58816329

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3β,5α,6α,9β,14ξ)-14-Methyl-9,19-cycloergost-24(28)-en-3,6-diol [German] [ACD/IUPAC Name]
(3β,5α,6α,9β,14ξ)-14-Methyl-9,19-cycloergost-24(28)-ene-3,6-diol [ACD/IUPAC Name]
(3β,5α,6α,9β,14ξ)-14-Méthyl-9,19-cycloergost-24(28)-ène-3,6-diol [French] [ACD/IUPAC Name]
9,19-Cycloergost-24(28)-ene-3,6-diol, 14-methyl-, (3β,5α,6α,9β,14ξ)- [ACD/Index Name]
103629-94-3 [RN]
Roxburghiadiol A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 219.2±20.0 °C
Index of Refraction: 1.548
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 204330.08
ACD/KOC (pH 5.5): 220146.33
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 204330.08
ACD/KOC (pH 7.4): 220146.33
Polar Surface Area: 40 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 405.0±5.0 cm3

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