ChemSpider 2D Image | 4-Nitrobenzyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-({(3S,5S)-5-[1-(2-hydroxyethyl)-4-piperidinyl]-3-pyrrolidinyl}sulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate | C28H38N4O7S

4-Nitrobenzyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-({(3S,5S)-5-[1-(2-hydroxyethyl)-4-piperidinyl]-3-pyrrolidinyl}sulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

  • Molecular FormulaC28H38N4O7S
  • Average mass574.689 Da
  • Monoisotopic mass574.246094 Da
  • ChemSpider ID8706596

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4R,5S,6S)-6-[(1R)-1-Hydroxyéthyl]-3-({(3S,5S)-5-[1-(2-hydroxyéthyl)-4-pipéridinyl]-3-pyrrolidinyl}sulfanyl)-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[(3S,5S)-5-[1-(2-hydroxyethyl)-4-piperidinyl]-3-pyrrolidinyl]thio]-4-methyl-7-oxo-, (4-nitrophenyl)methyl ester, (4R,5S,6S)- [ACD/Index Name]
4-Nitrobenzyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-({(3S,5S)-5-[1-(2-hydroxyethyl)-4-piperidinyl]-3-pyrrolidinyl}sulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate [ACD/IUPAC Name]
4-Nitrobenzyl-(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-({(3S,5S)-5-[1-(2-hydroxyethyl)-4-piperidinyl]-3-pyrrolidinyl}sulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carboxylat [German] [ACD/IUPAC 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: 774.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 422.3±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 150.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 409.8±5.0 cm3

Click to predict properties on the Chemicalize site


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