ChemSpider 2D Image | (3beta,5alpha,6alpha,7beta,22E)-7-Hydroxy-3-[(2-methylalanyl)oxy]-5,6-epoxyergosta-8(14),22-dien-18-oic acid | C32H49NO6

(3β,5α,6α,7β,22E)-7-Hydroxy-3-[(2-methylalanyl)oxy]-5,6-epoxyergosta-8(14),22-dien-18-oic acid

  • Molecular FormulaC32H49NO6
  • Average mass543.735 Da
  • Monoisotopic mass543.356018 Da
  • ChemSpider ID20144026

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5α,6α,7β,22E)-7-Hydroxy-3-[(2-methylalanyl)oxy]-5,6-epoxyergosta-8(14),22-dien-18-oic acid [ACD/IUPAC Name]
(3β,5α,6α,7β,22E)-7-Hydroxy-3-[(2-methylalanyl)oxy]-5,6-epoxyergosta-8(14),22-dien-18-säure [German] [ACD/IUPAC Name]
Acide (3β,5α,6α,7β,22E)-7-hydroxy-3-[(2-méthylalanyl)oxy]-5,6-époxyergosta-8(14),22-dién-18-oïque [French] [ACD/IUPAC Name]
Ergosta-8(14),22-dien-18-oic acid, 3-(2-amino-2-methyl-1-oxopropoxy)-5,6-epoxy-7-hydroxy-, (3β,5α,6α,7β,22E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 658.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±6.0 kJ/mol
Flash Point: 351.9±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 149.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 14.65
ACD/KOC (pH 5.5): 46.69
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 11.86
ACD/KOC (pH 7.4): 37.80
Polar Surface Area: 122 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 454.0±5.0 cm3

Click to predict properties on the Chemicalize site


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