ChemSpider 2D Image | (3-Methyl-1H-pyrrole-2,4-diyl)bis[carbonylimino(4-hydroxy-8-methyl-2-oxo-2H-chromene-3,7-diyl)oxy(2S,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2,4-diyl] bis(5-methyl-1H-pyrrole-2-c arboxylate) | C55H59N5O20

(3-Methyl-1H-pyrrole-2,4-diyl)bis[carbonylimino(4-hydroxy-8-methyl-2-oxo-2H-chromene-3,7-diyl)oxy(2S,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2,4-diyl] bis(5-methyl-1H-pyrrole-2-c arboxylate)

  • Molecular FormulaC55H59N5O20
  • Average mass1110.078 Da
  • Monoisotopic mass1109.375366 Da
  • ChemSpider ID23287305

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3-Methyl-1H-pyrrol-2,4-diyl)bis[carbonylimino(4-hydroxy-8-methyl-2-oxo-2H-chromen-3,7-diyl)oxy(2S,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2,4-diyl]-bis(5-methyl-1H-pyrrol-2-carb oxylat) [German] [ACD/IUPAC Name]
(3-Methyl-1H-pyrrole-2,4-diyl)bis[carbonylimino(4-hydroxy-8-methyl-2-oxo-2H-chromene-3,7-diyl)oxy(2S,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2,4-diyl] bis(5-methyl-1H-pyrrole-2-c arboxylate) [ACD/IUPAC Name]
(3-methyl-1H-pyrrole-2,4-diyl)bis[carbonylimino(4-hydroxy-8-methyl-2-oxo-2H-chromene-3,7-diyl)oxy(2S,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2,4-diyl] bis(5-methyl-1H-pyrrole-2-carboxylate) (non-preferred name)
Bis(5-méthyl-1H-pyrrole-2-carboxylate) de (3-méthyl-1H-pyrrole-2,4-diyl)bis[carbonylimino(4-hydroxy-8-méthyl-2-oxo-2H-chromène-3,7-diyl)oxy(2S,3S,4R,5S)-3-hydroxy-5-méthoxy-6,6-diméthyltétrahydro-2H-p yrane-2,4-diyle] [French] [ACD/IUPAC Name]
(3S,4R,5S,6S)-5-hydroxy-6-[(4-hydroxy-3-{5-[(4-hydroxy-7-{[(2S,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[(5-methyl-1H-pyrrol-2-yl)carbonyloxy]oxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-4-methyl-1H-pyrrole-3-amido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate
(3S,4R,5S,6S)-5-hydroxy-6-[(4-hydroxy-3-{5-[(4-hydroxy-7-{[(2S,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[(5-methyl-1H-pyrrol-2-yl)carbonyloxy]oxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-4-methyl-1H-pyrrole-3-amido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylateNA
4434-05-3 [RN]
Coumamycin
Coumermycin [INN] [USAN]
Coumermycin A1 [Wiki]
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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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