ChemSpider 2D Image | (6R,7S)-7-{[(5R)-5-Amino-5-carboxypentanoyl]amino}-3-({[(2Z)-3-(3,4-dihydroxyphenyl)-2-methoxy-2-propenoyl]oxy}methyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C25H29N3O12S

(6R,7S)-7-{[(5R)-5-Amino-5-carboxypentanoyl]amino}-3-({[(2Z)-3-(3,4-dihydroxyphenyl)-2-methoxy-2-propenoyl]oxy}methyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC25H29N3O12S
  • Average mass595.576 Da
  • Monoisotopic mass595.147217 Da
  • ChemSpider ID4947540

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,7S)-7-{[(5R)-5-Amino-5-carboxypentanoyl]amino}-3-({[(2Z)-3-(3,4-dihydroxyphenyl)-2-methoxy-2-propenoyl]oxy}methyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7S)-7-{[(5R)-5-Amino-5-carboxypentanoyl]amino}-3-({[(2Z)-3-(3,4-dihydroxyphenyl)-2-methoxy-2-propenoyl]oxy}methyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]amino]-3-[[[(2Z)-3-(3,4-dihydroxyphenyl)-2-methoxy-1-oxo-2-propen-1-yl]oxy]methyl]-7-methoxy-8-oxo-, (6R,7 S)- [ACD/Index Name]
Acide (6R,7S)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-({[(2Z)-3-(3,4-dihydroxyphényl)-2-méthoxy-2-propenoyl]oxy}méthyl)-7-méthoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
56083-50-2 [RN]
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((5-amino-5-carboxy-1-oxopentyl)amino)-3-(((3-(3,4-dihydroxyphenyl)-2-methoxy-1-oxo-2-propenyl)oxy)methyl)-7-methoxy-8-oxo-, (6R-(6 α,7 α,7(R*)))-
C 2801X
C-2801X

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

Density: 1.6±0.1 g/cm3
Boiling Point: 974.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.7±3.0 kJ/mol
Flash Point: 542.9±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 140.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 0.86
ACD/LogD (pH 5.5): -4.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 261 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 91.7±5.0 dyne/cm
Molar Volume: 371.8±5.0 cm3

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