ChemSpider 2D Image | Allyl (4R,5S,6S)-3-({(3S,5S)-1-[(allyloxy)carbonyl]-5-[(1Z)-3-{[(allyloxy)carbonyl]amino}-2-methyl-1-propen-1-yl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hep t-2-ene-2-carboxylate | C29H39N3O8S

Allyl (4R,5S,6S)-3-({(3S,5S)-1-[(allyloxy)carbonyl]-5-[(1Z)-3-{[(allyloxy)carbonyl]amino}-2-methyl-1-propen-1-yl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hep t-2-ene-2-carboxylate

  • Molecular FormulaC29H39N3O8S
  • Average mass589.700 Da
  • Monoisotopic mass589.245789 Da
  • ChemSpider ID8921284

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4R,5S,6S)-3-({(3S,5S)-1-[(Allyloxy)carbonyl]-5-[(1Z)-3-{[(allyloxy)carbonyl]amino}-2-méthyl-1-propén-1-yl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyéthyl]-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-èn e-2-carboxylate d'allyle [French] [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S,5S)-5-[(1Z)-2-methyl-3-[[(2-propen-1-yloxy)carbonyl]amino]-1-propen-1-yl]-1-[(2-propen-1-yloxy)carbonyl]-3-pyr rolidinyl]thio]-7-oxo-, 2-propen-1-yl ester, (4R,5S,6S)- [ACD/Index Name]
Allyl (4R,5S,6S)-3-({(3S,5S)-1-[(allyloxy)carbonyl]-5-[(1Z)-3-{[(allyloxy)carbonyl]amino}-2-methyl-1-propen-1-yl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hep t-2-ene-2-carboxylate [ACD/IUPAC Name]
Allyl-(4R,5S,6S)-3-({(3S,5S)-1-[(allyloxy)carbonyl]-5-[(1Z)-3-{[(allyloxy)carbonyl]amino}-2-methyl-1-propen-1-yl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hep t-2-en-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 730.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.7±6.0 kJ/mol
Flash Point: 395.5±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 155.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.79
ACD/KOC (pH 5.5): 423.28
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.79
ACD/KOC (pH 7.4): 423.28
Polar Surface Area: 160 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 458.6±5.0 cm3

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