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Search term: 28530098 (Found by CSID)
ChemSpider 2D Image | (2R,3aR,6R,7aR)-2-Carbamoyl-1-[(2R)-2-{[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-(4-hydroxyphenyl)propanoyl]octahydro-1H-indol-6-yl acetate | C29H35N3O8

(2R,3aR,6R,7aR)-2-Carbamoyl-1-[(2R)-2-{[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-(4-hydroxyphenyl)propanoyl]octahydro-1H-indol-6-yl acetate

  • Molecular FormulaC29H35N3O8
  • Average mass553.604 Da
  • Monoisotopic mass553.242432 Da
  • ChemSpider ID28530098

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,3aR,6R,7aR)-2-Carbamoyl-1-[(2R)-2-{[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-(4-hydroxyphenyl)propanoyl]octahydro-1H-indol-6-yl acetate [ACD/IUPAC Name]
(2R,3aR,6R,7aR)-2-Carbamoyl-1-[(2R)-2-{[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-(4-hydroxyphenyl)propanoyl]octahydro-1H-indol-6-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2R,3aR,6R,7aR)-2-carbamoyl-1-[(2R)-2-{[(2S)-2-hydroxy-3-(4-hydroxyphényl)propanoyl]amino}-3-(4-hydroxyphényl)propanoyl]octahydro-1H-indol-6-yle [French] [ACD/IUPAC Name]
Aeruginosin GH553

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

Density: 1.4±0.1 g/cm3
Boiling Point: 917.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.8±3.0 kJ/mol
Flash Point: 508.8±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 143.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.53
ACD/KOC (pH 5.5): 292.04
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.39
ACD/KOC (pH 7.4): 290.01
Polar Surface Area: 179 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 394.1±5.0 cm3

Click to predict properties on the Chemicalize site


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