ChemSpider 2D Image | N~2~-[7-({6-Deoxy-5-methyl-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-alpha-D-gulopyranosyl}oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl]-N~4~-[7-({6-deoxy-5-methyl-4-O-methyl-3-O-[(5-methyl- 1H-pyrrol-2-yl)carbonyl]-beta-D-gulopyranosyl}oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl]-3-methyl-1H-pyrrole-2,4-dicarboxamide | C55H59N5O20

N2-[7-({6-Deoxy-5-methyl-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-α-D-gulopyranosyl}oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl]-N4-[7-({6-deoxy-5-methyl-4-O-methyl-3-O-[(5-methyl- 1H-pyrrol-2-yl)carbonyl]-β-D-gulopyranosyl}oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl]-3-methyl-1H-pyrrole-2,4-dicarboxamide

  • Molecular FormulaC55H59N5O20
  • Average mass1110.078 Da
  • Monoisotopic mass1109.375366 Da
  • ChemSpider ID59702623

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,4S,5R,6R)-5-Hydroxy-6-({4-hydroxy-3-[({5-[(4-hydroxy-7-{[(2S,3R,4S,5R)-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]-4-methyl-1H-pyrrol-3-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 (non-preferred name) [ACD/IUPAC Name]
(3R,4S,5R,6R)-5-Hydroxy-6-({4-hydroxy-3-[({5-[(4-hydroxy-7-{[(2S,3R,4S,5R)-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]-4-methyl-1H-pyrrol-3-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 (non-preferred name) [German] [ACD/IUPAC Name]
1H-Pyrrole-2,4-dicarboxamide, N2-[7-[[6-deoxy-5-C-methyl-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-α-D-gulopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-N4-[7-[[6-deox 
y-5-C-methyl-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-β-D-gulopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-3-methyl- [ACD/Index Name]
5-Méthyl-1H-pyrrole-2-carboxylate de (3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[({5-[(4-hydroxy-7-{[(2S,3R,4S,5R)-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]-4-méthyl-1H-pyrrol-3-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]
N2-[7-({6-Deoxy-5-methyl-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-α-D-gulopyranosyl}oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl]-N4-[7-({6-deoxy-5-methyl-4-O-methyl-3-O-[(5-methyl- 
1H-pyrrol-2-yl)carbonyl]-β-D-gulopyranosyl}oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl]-3-methyl-1H-pyrrole-2,4-dicarboxamide [ACD/IUPAC Name]
N2-[7-({6-Desoxy-5-methyl-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-α-D-gulopyranosyl}oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl]-N4-[7-({6-desoxy-5-methyl-4-O-methyl-3-O-[(5-methy 
l-1H-pyrrol-2-yl)carbonyl]-β-D-gulopyranosyl}oxy)-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl]-3-methyl-1H-pyrrol-2,4-dicarboxamid [German] [ACD/IUPAC Name]
N2-[7-({6-Désoxy-5-méthyl-4-O-méthyl-3-O-[(5-méthyl-1H-pyrrol-2-yl)carbonyl]-α-D-gulopyranosyl}oxy)-4-hydroxy-8-méthyl-2-oxo-2H-chromén-3-yl]-N4-[7-({6-désoxy-5-méthyl-4-O-méthyl-3-O-[(5-méthy 
l-1H-pyrrol-2-yl)carbonyl]-β-D-gulopyranosyl}oxy)-4-hydroxy-8-méthyl-2-oxo-2H-chromén-3-yl]-3-méthyl-1H-pyrrole-2,4-dicarboxamide [French] [ACD/IUPAC Name]
E'COUMERMYCIN'

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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