ChemSpider 2D Image | [7-({6-Deoxy-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-alpha-L-mannopyranosyl}oxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]acetic acid | C26H29NO10

[7-({6-Deoxy-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-α-L-mannopyranosyl}oxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]acetic acid

  • Molecular FormulaC26H29NO10
  • Average mass515.509 Da
  • Monoisotopic mass515.179138 Da
  • ChemSpider ID23185503

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[7-({6-Deoxy-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-α-L-mannopyranosyl}oxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]acetic acid [ACD/IUPAC Name]
[7-({6-Desoxy-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-α-L-mannopyranosyl}oxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]essigsäure [German] [ACD/IUPAC Name]
251361-39-4 [RN]
2H-1-Benzopyran-3-acetic acid, 7-[[6-deoxy-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-α-L-mannopyranosyl]oxy]-4,8-dimethyl-2-oxo- [ACD/Index Name]
Acide [7-({6-désoxy-4-O-méthyl-3-O-[(5-méthyl-1H-pyrrol-2-yl)carbonyl]-α-L-mannopyranosyl}oxy)-4,8-diméthyl-2-oxo-2H-chromén-3-yl]acétique [French] [ACD/IUPAC Name]
5-Methyl-1H-pyrrole-2-carboxylic acid (2S,3R,4S,5S,6S)-2-(3-carboxymethyl-4,8-dimethyl-2-oxo-2H-chromen-7-yloxy)-3-hydroxy-5-methoxy-6-methyl-tetrahydro-pyran-4-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL329048/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 759.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 413.0±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 6.19
ACD/KOC (pH 5.5): 41.63
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 362.3±5.0 cm3

Click to predict properties on the Chemicalize site


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