ChemSpider 2D Image | Coumermycin A1 | C55H59N5O20

Coumermycin A1

  • Molecular FormulaC55H59N5O20
  • Average mass1110.078 Da
  • Monoisotopic mass1109.375366 Da
  • ChemSpider ID28488733

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,4S,5R,6S)-5-Hydroxy-6-({4-hydroxy-3-[({4-[(4-hydroxy-7-{[(2R,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-{[(5-methyl-1H-pyrrol-2-yl)carbonyl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-8-methyl-2-oxo-2H-ch romen-3-yl)carbamoyl]-3-methyl-1H-pyrrol-2-yl}carbonyl)amino]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl 5-methyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
(3R,4S,5R,6S)-5-Hydroxy-6-({4-hydroxy-3-[({4-[(4-hydroxy-7-{[(2R,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-{[(5-methyl-1H-pyrrol-2-yl)carbonyl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-8-methyl-2-oxo-2H-ch romen-3-yl)carbamoyl]-3-methyl-1H-pyrrol-2-yl}carbonyl)amino]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl-5-methyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
5-Méthyl-1H-pyrrole-2-carboxylate de (3R,4S,5R,6S)-5-hydroxy-6-({4-hydroxy-3-[({4-[(4-hydroxy-7-{[(2R,3S,4R,5S)-3-hydroxy-5-méthoxy-6,6-diméthyl-4-{[(5-méthyl-1H-pyrrol-2-yl)carbonyl]oxy}tétrahydro-2H -pyran-2-yl]oxy}-8-méthyl-2-oxo-2H-chromén-3-yl)carbamoyl]-3-méthyl-1H-pyrrol-2-yl}carbonyl)amino]-8-méthyl-2-oxo-2H-chromén-7-yl}oxy)-3-méthoxy-2,2-diméthyltétrahydro-2H-pyran-4-yle (non-preferred na me) [French] [ACD/IUPAC Name]
Coumermycin A1 [Wiki]
MFCD00057312

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: 1.685
Molar Refractivity: 273.0±0.4 cm3
#H bond acceptors: 25
#H bond donors: 9
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 25.45
ACD/KOC (pH 5.5): 178.60
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.81
Polar Surface Area: 347 Å2
Polarizability: 108.2±0.5 10-24cm3
Surface Tension: 85.5±5.0 dyne/cm
Molar Volume: 718.6±5.0 cm3

Click to predict properties on the Chemicalize site


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