ChemSpider 2D Image | (3alpha,8xi,9xi,10xi,13xi,14xi)-21-Acetoxy-17,20-dihydroxy-11-oxopregnan-3-yl methyl 2,3,4-tri-O-acetyl-alpha-L-idopyranosiduronate | C36H52O15

(3α,8ξ,9ξ,10ξ,13ξ,14ξ)-21-Acetoxy-17,20-dihydroxy-11-oxopregnan-3-yl methyl 2,3,4-tri-O-acetyl-α-L-idopyranosiduronate

  • Molecular FormulaC36H52O15
  • Average mass724.789 Da
  • Monoisotopic mass724.330627 Da
  • ChemSpider ID22889868

  • defined stereocentres - 6 of 14 defined stereocentres

More details:

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

(3α,8ξ,9ξ,10ξ,13ξ,14ξ)-21-Acetoxy-17,20-dihydroxy-11-oxopregnan-3-yl methyl 2,3,4-tri-O-acetyl-α-L-idopyranosiduronate [ACD/IUPAC Name]
(3α,8ξ,9ξ,10ξ,13ξ,14ξ)-21-Acetoxy-17,20-dihydroxy-11-oxopregnan-3-yl-methyl-2,3,4-tri-O-acetyl-α-L-idopyranosiduronat [German] [ACD/IUPAC Name]
Pregnan-11-one, 21-(acetyloxy)-17,20-dihydroxy-3-[(2,3,4-tri-O-acetyl-6-methyl-α-L-idopyranuronosyl)oxy]-, (3α,8ξ,9ξ,10ξ,13ξ,14ξ)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 757.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.9±6.0 kJ/mol
Flash Point: 225.8±26.4 °C
Index of Refraction: 1.551
Molar Refractivity: 174.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.51
ACD/KOC (pH 5.5): 732.11
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.51
ACD/KOC (pH 7.4): 732.11
Polar Surface Area: 207 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 546.2±5.0 cm3

Click to predict properties on the Chemicalize site


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