ChemSpider 2D Image | CEPHALOSPORIN ANALOG | C32H42N6O13S

CEPHALOSPORIN ANALOG

  • Molecular FormulaC32H42N6O13S
  • Average mass750.773 Da
  • Monoisotopic mass750.253052 Da
  • ChemSpider ID26329647

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

CEPHALOSPORIN ANALOG
D-Alanine, N-[(2R)-2-[[(4R)-4-(acetylamino)-4-carboxy-1-oxobutyl]amino]-4-[(2S)-4-carboxy-2-[carboxy[(2-phenylacetyl)amino]methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl]-1-oxobutyl]-D-alanyl- [ACD/Index Name]
N-{(2R)-2-[(N-Acétyl-D-γ-glutamyl)amino]-4-[(2S)-4-carboxy-2-{carboxy[(2-phénylacétyl)amino]méthyl}-3,6-dihydro-2H-1,3-thiazin-5-yl]butanoyl}-D-alanyl-D-alanine [French] [ACD/IUPAC Name]
N-{(2R)-2-[(N-Acetyl-D-γ-glutamyl)amino]-4-[(2S)-4-carboxy-2-{carboxy[(phenylacetyl)amino]methyl}-3,6-dihydro-2H-1,3-thiazin-5-yl]butanoyl}-D-alanyl-D-alanin [German] [ACD/IUPAC Name]
N-{(2R)-2-[(N-Acetyl-D-γ-glutamyl)amino]-4-[(2S)-4-carboxy-2-{carboxy[(phenylacetyl)amino]methyl}-3,6-dihydro-2H-1,3-thiazin-5-yl]butanoyl}-D-alanyl-D-alanine [ACD/IUPAC Name]
(2S)-2-[(S)-carboxy(2-phenylacetamido)methyl]-5-[(3R)-3-[(4R)-4-carboxy-4-acetamidobutanamido]-3-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}propyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxyl
(2S)-2-[(S)-carboxy(2-phenylacetamido)methyl]-5-[(3R)-3-[(4R)-4-carboxy-4-acetamidobutanamido]-3-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}propyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1316.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 207.4±3.0 kJ/mol
Flash Point: 750.2±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 180.1±0.3 cm3
#H bond acceptors: 19
#H bond donors: 10
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -6.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 71.4±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 533.0±3.0 cm3

Click to predict properties on the Chemicalize site


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