ChemSpider 2D Image | (3alpha,12beta,24R)-12-Acetoxy-25-hydroxy-20,24-epoxydammaran-3-yl 3-(benzylamino)-3-oxopropanoate | C42H63NO7

(3α,12β,24R)-12-Acetoxy-25-hydroxy-20,24-epoxydammaran-3-yl 3-(benzylamino)-3-oxopropanoate

  • Molecular FormulaC42H63NO7
  • Average mass693.952 Da
  • Monoisotopic mass693.460449 Da
  • ChemSpider ID24669871

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,12β,24R)-12-Acetoxy-25-hydroxy-20,24-epoxydammaran-3-yl 3-(benzylamino)-3-oxopropanoate [ACD/IUPAC Name]
(3α,12β,24R)-12-Acetoxy-25-hydroxy-20,24-epoxydammaran-3-yl-3-(benzylamino)-3-oxopropanoat [German] [ACD/IUPAC Name]
3-(Benzylamino)-3-oxopropanoate de (3α,12β,24R)-12-acétoxy-25-hydroxy-20,24-époxydammaran-3-yle [French] [ACD/IUPAC Name]
Propanoic acid, 3-oxo-3-[(phenylmethyl)amino]-, (3α,12β,24R)-12-(acetyloxy)-20,24-epoxy-25-hydroxydammaran-3-yl ester [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: 754.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 410.2±32.9 °C
Index of Refraction: 1.560
Molar Refractivity: 193.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.58
ACD/LogD (pH 5.5): 7.87
ACD/BCF (pH 5.5): 562068.50
ACD/KOC (pH 5.5): 454165.03
ACD/LogD (pH 7.4): 7.85
ACD/BCF (pH 7.4): 542513.19
ACD/KOC (pH 7.4): 438363.84
Polar Surface Area: 111 Å2
Polarizability: 76.9±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 599.4±5.0 cm3

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