ChemSpider 2D Image | (3S,4S,5R)-6-[(8-Chloro-4-hydroxy-3-{[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl 5-methyl-1H-pyrrole-2-carbox
ylate (non-preferred name) | C35H37ClN2O11

(3S,4S,5R)-6-[(8-Chloro-4-hydroxy-3-{[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl 5-methyl-1H-pyrrole-2-carbox ylate (non-preferred name)

  • Molecular FormulaC35H37ClN2O11
  • Average mass697.128 Da
  • Monoisotopic mass696.208618 Da
  • ChemSpider ID34949338
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(3S,4S,5R)-6-[(8-Chlor-4-hydroxy-3-{[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl-5-methyl-1H-pyrrol-2-carboxyl at (non-preferred name) [German] [ACD/IUPAC Name]
(3S,4S,5R)-6-[(8-Chloro-4-hydroxy-3-{[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl 5-methyl-1H-pyrrole-2-carbox ylate (non-preferred name) [ACD/IUPAC Name]
5-Méthyl-1H-pyrrole-2-carboxylate de (3S,4S,5R)-6-[(8-chloro-4-hydroxy-3-{[4-hydroxy-3-(3-méthyl-2-butén-1-yl)benzoyl]amino}-2-oxo-2H-chromén-7-yl)oxy]-5-hydroxy-3-méthoxy-2,2-diméthyltétrahydro-2H-py ran-4-yle (non-preferred name) [French] [ACD/IUPAC Name]

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

NSC227186 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 925.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.0±3.0 kJ/mol
Flash Point: 513.6±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 175.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 267.96
ACD/KOC (pH 5.5): 1029.33
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 4.26
ACD/KOC (pH 7.4): 16.35
Polar Surface Area: 186 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 476.2±5.0 cm3

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