ChemSpider 2D Image | (2S)-2-{(2S)-4-{(2E,4E,6R)-6-[(1S,2R,5R,6S,7R)-1,6-Dimethylspiro[8,9-dioxabicyclo[3.3.1]non-3-ene-2,2'-oxiran]-7-yl]-4-methyl-2,4-heptadienoyl}-5-hydroxy-1-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H- pyran-2-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-N-methylpropanamide | C32H44N2O9

(2S)-2-{(2S)-4-{(2E,4E,6R)-6-[(1S,2R,5R,6S,7R)-1,6-Dimethylspiro[8,9-dioxabicyclo[3.3.1]non-3-ene-2,2'-oxiran]-7-yl]-4-methyl-2,4-heptadienoyl}-5-hydroxy-1-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H- pyran-2-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-N-methylpropanamide

  • Molecular FormulaC32H44N2O9
  • Average mass600.700 Da
  • Monoisotopic mass600.304688 Da
  • ChemSpider ID8092392

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2S)-2-{(2S)-4-{(2E,4E,6R)-6-[(1S,2R,5R,6S,7R)-1,6-Dimethylspiro[8,9-dioxabicyclo[3.3.1]non-3-ene-2,2'-oxiran]-7-yl]-4-methyl-2,4-heptadienoyl}-5-hydroxy-1-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H- pyran-2-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-N-methylpropanamide [ACD/IUPAC Name]
1H-Pyrrole-2-acetamide, 4-[(2E,4E,6R)-6-[(1S,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxiran]-3-yl]-4-methyl-1-oxo-2,4-heptadien-1-yl]-2,3-dihydro-5-hydroxy-N,α-dimethy l-3-oxo-1-[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-, (αS,2S)- [ACD/Index 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: 762.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 126.7±6.0 kJ/mol
Flash Point: 415.1±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 156.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.23
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 459.1±5.0 cm3

Click to predict properties on the Chemicalize site


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