ChemSpider 2D Image | (2R,3R,4R)-2-(Benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R)-3-oxo-1-oxa-4-azacyclotridecan-2-yl]butanamide | C31H42N2O7

(2R,3R,4R)-2-(Benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R)-3-oxo-1-oxa-4-azacyclotridecan-2-yl]butanamide

  • Molecular FormulaC31H42N2O7
  • Average mass554.674 Da
  • Monoisotopic mass554.299194 Da
  • ChemSpider ID10022643

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,3R,4R)-2-(Benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R)-3-oxo-1-oxa-4-azacyclotridecan-2-yl]butanamid [German] [ACD/IUPAC Name]
(2R,3R,4R)-2-(Benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R)-3-oxo-1-oxa-4-azacyclotridecan-2-yl]butanamide [ACD/IUPAC Name]
(2R,3R,4R)-2-(Benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]-4-[(2R)-3-oxo-1-oxa-4-azacyclotridécan-2-yl]butanamide [French] [ACD/IUPAC Name]
1-Oxa-4-azacyclotridecane-2-butanamide, N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-β,γ-dihydroxy-3-oxo-α-(phenylmethoxy)-, (αR,βR,γR,2R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 883.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.6±3.0 kJ/mol
Flash Point: 488.4±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 150.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 340.83
ACD/KOC (pH 5.5): 2261.52
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 340.83
ACD/KOC (pH 7.4): 2261.50
Polar Surface Area: 137 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 436.9±5.0 cm3

Click to predict properties on the Chemicalize site


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