ChemSpider 2D Image | Methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxo-3-pyrrolidinylidene)-3,5-heptadien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.0~1,5~]dodecane-2-carboxylate ( non-preferred name) | C27H35NO9

Methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxo-3-pyrrolidinylidene)-3,5-heptadien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate ( non-preferred name)

  • Molecular FormulaC27H35NO9
  • Average mass517.568 Da
  • Monoisotopic mass517.231201 Da
  • ChemSpider ID23110504

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-Hydroxy-4-méthyl-7-(1-méthyl-2,4-dioxo-3-pyrrolidinylidène)-3,5-heptadién-2-yl]-3,5,9-triméthyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodécane-2-carboxylate de méthy 
le [French] [ACD/IUPAC Name]
Methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxo-3-pyrrolidinylidene)-3,5-heptadien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate ( non-preferred name) [ACD/IUPAC Name]
Methyl-(2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxo-3-pyrrolidinyliden)-3,5-heptadien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecan-2-carboxylat (non -preferred name) [German] [ACD/IUPAC Name]
10-[6-Hydroxy-1,3-dimethyl-6-(1-methyl-2,4-dioxo-pyrrolidin-3-ylidene)-hexa-2,4-dienyl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxa-tricyclo[6.3.1.0*1,5*]dodecane-2-carboxylic acid methyl ester
methyl (2S,3R,5S)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate (non-preferred name)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 678.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±6.0 kJ/mol
Flash Point: 364.2±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 30.21
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 394.6±5.0 cm3

Click to predict properties on the Chemicalize site


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