ChemSpider 2D Image | (3S,5R)-7-{[(8xi,9xi,11beta,14xi,17alpha)-11,17-Dihydroxy-3-oxoandrosta-1,4-dien-17-yl]methoxy}-3,5-dihydroxy-7-oxoheptanoic acid | C27H38O9

(3S,5R)-7-{[(8ξ,9ξ,11β,14ξ,17α)-11,17-Dihydroxy-3-oxoandrosta-1,4-dien-17-yl]methoxy}-3,5-dihydroxy-7-oxoheptanoic acid

  • Molecular FormulaC27H38O9
  • Average mass506.585 Da
  • Monoisotopic mass506.251587 Da
  • ChemSpider ID8227487

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

(3S,5R)-7-{[(8ξ,9ξ,11β,14ξ,17α)-11,17-Dihydroxy-3-oxoandrosta-1,4-dien-17-yl]methoxy}-3,5-dihydroxy-7-oxoheptanoic acid [ACD/IUPAC Name]
(3S,5R)-7-{[(8ξ,9ξ,11β,14ξ,17α)-11,17-Dihydroxy-3-oxoandrosta-1,4-dien-17-yl]methoxy}-3,5-dihydroxy-7-oxoheptansäure [German] [ACD/IUPAC Name]
Acide (3S,5R)-7-{[(8ξ,9ξ,11β,14ξ,17α)-11,17-dihydroxy-3-oxoandrosta-1,4-dién-17-yl]méthoxy}-3,5-dihydroxy-7-oxoheptanoïque [French] [ACD/IUPAC Name]
Heptanedioic acid, 3,5-dihydroxy-, mono[[(8ξ,9ξ,11β,14ξ,17α)-11,17-dihydroxy-3-oxoandrosta-1,4-dien-17-yl]methyl] ester, (3R,5S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 750.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.9±6.0 kJ/mol
Flash Point: 248.6±26.4 °C
Index of Refraction: 1.609
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.95
ACD/LogD (pH 7.4): -2.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 370.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement