ChemSpider 2D Image | (2Z,3S)-2-({(1R)-1-[5-Acetyl-2-(hydroxymethyl)-4-oxo-1(4H)-pyridinyl]-2-methylpropyl}imino)-3-hydroxy-4-methylhexanoic acid (non-preferred name) | C19H28N2O6

(2Z,3S)-2-({(1R)-1-[5-Acetyl-2-(hydroxymethyl)-4-oxo-1(4H)-pyridinyl]-2-methylpropyl}imino)-3-hydroxy-4-methylhexanoic acid (non-preferred name)

  • Molecular FormulaC19H28N2O6
  • Average mass380.435 Da
  • Monoisotopic mass380.194733 Da
  • ChemSpider ID78438554

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2Z,3S)-2-({(1R)-1-[5-Acetyl-2-(hydroxymethyl)-4-oxo-1(4H)-pyridinyl]-2-methylpropyl}imino)-3-hydroxy-4-methylhexanoic acid (non-preferred name) [ACD/IUPAC Name]
(2Z,3S)-2-({(1R)-1-[5-Acetyl-2-(hydroxymethyl)-4-oxo-1(4H)-pyridinyl]-2-methylpropyl}imino)-3-hydroxy-4-methylhexansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2Z,3S)-2-({(1R)-1-[5-acétyl-2-(hydroxyméthyl)-4-oxo-1(4H)-pyridinyl]-2-méthylpropyl}imino)-3-hydroxy-4-méthylhexanoïque (non-preferred name) [French] [ACD/IUPAC Name]
Erinacerin O

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 304.1±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 98.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 304.7±7.0 cm3

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