ChemSpider 2D Image | 2-Methyl-2-propanyl [(3S,6S,8Z,11S)-6-(2-{[(2R)-1-hydroxy-3-phenyl-2-propanyl]amino}-2-oxoethyl)-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate | C28H40N2O7

2-Methyl-2-propanyl [(3S,6S,8Z,11S)-6-(2-{[(2R)-1-hydroxy-3-phenyl-2-propanyl]amino}-2-oxoethyl)-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate

  • Molecular FormulaC28H40N2O7
  • Average mass516.626 Da
  • Monoisotopic mass516.283569 Da
  • ChemSpider ID26396696

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(3S,6S,8Z,11S)-6-(2-{[(2R)-1-Hydroxy-3-phényl-2-propanyl]amino}-2-oxoéthyl)-3-méthyl-5,12-dioxo-1-oxa-4-azacyclododéc-8-én-11-yl]acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1-Oxa-4-azacyclododec-8-ene-11-acetic acid, 6-[2-[[(1R)-2-hydroxy-1-(phenylmethyl)ethyl]amino]-2-oxoethyl]-3-methyl-5,12-dioxo-, 1,1-dimethylethyl ester, (3S,6S,8Z,11S)- [ACD/Index Name]
2-Methyl-2-propanyl [(3S,6S,8Z,11S)-6-(2-{[(2R)-1-hydroxy-3-phenyl-2-propanyl]amino}-2-oxoethyl)-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(3S,6S,8Z,11S)-6-(2-{[(2R)-1-hydroxy-3-phenyl-2-propanyl]amino}-2-oxoethyl)-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 782.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 426.9±32.9 °C
Index of Refraction: 1.506
Molar Refractivity: 138.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.22
ACD/KOC (pH 5.5): 445.46
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.22
ACD/KOC (pH 7.4): 445.46
Polar Surface Area: 131 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 465.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement