ChemSpider 2D Image | 4-[(1E)-3-{[(3R,6S,8aR)-3-{[(2S)-5-Amino-1-(benzylamino)-1,5-dioxo-2-pentanyl]carbamoyl}-5-oxooctahydro-6-indolizinyl]amino}-3-oxo-1-propen-1-yl]phenyl dihydrogen phosphate | C30H36N5O9P

4-[(1E)-3-{[(3R,6S,8aR)-3-{[(2S)-5-Amino-1-(benzylamino)-1,5-dioxo-2-pentanyl]carbamoyl}-5-oxooctahydro-6-indolizinyl]amino}-3-oxo-1-propen-1-yl]phenyl dihydrogen phosphate

  • Molecular FormulaC30H36N5O9P
  • Average mass641.609 Da
  • Monoisotopic mass641.225037 Da
  • ChemSpider ID24711555

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-[(1E)-3-{[(3R,6S,8aR)-3-{[(2S)-5-Amino-1-(benzylamino)-1,5-dioxo-2-pentanyl]carbamoyl}-5-oxooctahydro-6-indolizinyl]amino}-3-oxo-1-propen-1-yl]phenyl dihydrogen phosphate [ACD/IUPAC Name]
4-[(1E)-3-{[(3R,6S,8aR)-3-{[(2S)-5-Amino-1-(benzylamino)-1,5-dioxo-2-pentanyl]carbamoyl}-5-oxooctahydro-6-indolizinyl]amino}-3-oxo-1-propen-1-yl]phenyldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de 4-[(1E)-3-{[(3R,6S,8aR)-3-{[(2S)-5-amino-1-(benzylamino)-1,5-dioxo-2-pentanyl]carbamoyl}-5-oxooctahydro-6-indolizinyl]amino}-3-oxo-1-propén-1-yl]phényle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 161.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -5.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 227 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 77.0±5.0 dyne/cm
Molar Volume: 442.2±5.0 cm3

Click to predict properties on the Chemicalize site


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