ChemSpider 2D Image | 4-[2-({28-Hydroxy-29-[(2-hydroxyethyl)amino]lup-20(30)-en-3-yl}amino)ethyl]-1,2-benzenediol | C40H64N2O4

4-[2-({28-Hydroxy-29-[(2-hydroxyethyl)amino]lup-20(30)-en-3-yl}amino)ethyl]-1,2-benzenediol

  • Molecular FormulaC40H64N2O4
  • Average mass636.947 Da
  • Monoisotopic mass636.486633 Da
  • ChemSpider ID25048382

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

1,2-Benzenediol, 4-[2-[[28-hydroxy-29-[(2-hydroxyethyl)amino]lup-20(30)-en-3-yl]amino]ethyl]- [ACD/Index Name]
4-[2-({28-Hydroxy-29-[(2-hydroxyethyl)amino]lup-20(30)-en-3-yl}amino)ethyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[2-({28-Hydroxy-29-[(2-hydroxyéthyl)amino]lup-20(30)-én-3-yl}amino)éthyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[2-({28-Hydroxy-29-[(2-hydroxyethyl)amino]lup-20(30)-en-3-yl}amino)ethyl]-1,2-benzoldiol [German] [ACD/IUPAC 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: 750.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: -18.4±22.1 °C
Index of Refraction: 1.593
Molar Refractivity: 186.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 7.95
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 13.11
ACD/KOC (pH 5.5): 15.02
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 19.20
ACD/KOC (pH 7.4): 21.99
Polar Surface Area: 105 Å2
Polarizability: 74.1±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 551.6±5.0 cm3

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