ChemSpider 2D Image | symplostatin 3 | C40H66N4O9

symplostatin 3

  • Molecular FormulaC40H66N4O9
  • Average mass746.973 Da
  • Monoisotopic mass746.482971 Da
  • ChemSpider ID8660601

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

L-Valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[(1S)-1-carboxy-2-phenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methy l- [ACD/Index Name]
N,N-Dimethyl-L-valyl-N-{(3R,4S,5S)-1-[(2S)-2-{(1R,2R)-3-[(1S)-1-carboxy-2-phenylethoxy]-1-methoxy-2-methyl-3-oxopropyl}-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxo-4-heptanyl}-N-methyl-L-valinamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-L-valyl-N-{(3R,4S,5S)-1-[(2S)-2-{(1R,2R)-3-[(1S)-1-carboxy-2-phenylethoxy]-1-methoxy-2-methyl-3-oxopropyl}-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxo-4-heptanyl}-N-methyl-L-valinamide [ACD/IUPAC Name]
N,N-Diméthyl-L-valyl-N-{(3R,4S,5S)-1-[(2S)-2-{(1R,2R)-3-[(1S)-1-carboxy-2-phényléthoxy]-1-méthoxy-2-méthyl-3-oxopropyl}-1-pyrrolidinyl]-3-méthoxy-5-méthyl-1-oxo-4-heptanyl}-N-méthyl-L-valinamide [French] [ACD/IUPAC Name]
symplostatin 3
401625-16-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL507978/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 859.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.9±3.0 kJ/mol
Flash Point: 473.5±34.3 °C
Index of Refraction: 1.519
Molar Refractivity: 202.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 12.74
ACD/KOC (pH 5.5): 41.75
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 4.62
ACD/KOC (pH 7.4): 15.13
Polar Surface Area: 155 Å2
Polarizability: 80.5±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 668.3±3.0 cm3

Click to predict properties on the Chemicalize site


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