ChemSpider 2D Image | Methyl (1S,2S,4R,7S,8S,11R,13S,14S)-2-acetoxy-11-methyl-6,9,16-trioxo-4-(3-oxo-1-propen-2-yl)-15,17,18-trioxatetracyclo[11.2.2.1~8,11~.0~1,14~]octadecane-7-carboxylate | C23H26O11

Methyl (1S,2S,4R,7S,8S,11R,13S,14S)-2-acetoxy-11-methyl-6,9,16-trioxo-4-(3-oxo-1-propen-2-yl)-15,17,18-trioxatetracyclo[11.2.2.18,11.01,14]octadecane-7-carboxylate

  • Molecular FormulaC23H26O11
  • Average mass478.446 Da
  • Monoisotopic mass478.147522 Da
  • ChemSpider ID23314610

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,4R,7S,8S,11R,13S,14S)-2-Acétoxy-11-méthyl-6,9,16-trioxo-4-(3-oxo-1-propén-2-yl)-15,17,18-trioxatétracyclo[11.2.2.18,11.01,14]octadécane-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
15,17,18-Trioxatetracyclo[11.2.2.18,11.01,14]octadecane-7-carboxylic acid, 2-(acetyloxy)-4-(1-formylethenyl)-11-methyl-6,9,16-trioxo-, methyl ester, (1S,2S,4R,7S,8S,11R,13S,14S)- [ACD/Index Name]
methyl (1S,2S,4R,7S,8S,11R,13S,14S)-2-(acetyloxy)-11-methyl-6,9,16-trioxo-4-(3-oxoprop-1-en-2-yl)-15,17,18-trioxatetracyclo[11.2.2.18,11.01,14]octadecane-7-carboxylate
Methyl (1S,2S,4R,7S,8S,11R,13S,14S)-2-acetoxy-11-methyl-6,9,16-trioxo-4-(3-oxo-1-propen-2-yl)-15,17,18-trioxatetracyclo[11.2.2.18,11.01,14]octadecane-7-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2S,4R,7S,8S,11R,13S,14S)-2-acetoxy-11-methyl-6,9,16-trioxo-4-(3-oxo-1-propen-2-yl)-15,17,18-trioxatetracyclo[11.2.2.18,11.01,14]octadecan-7-carboxylat [German] [ACD/IUPAC Name]
Bipinnatin Q
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL413044/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 290.0±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 109.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.63
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.33
Polar Surface Area: 152 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 342.0±5.0 cm3

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