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Search term: DQSYXHDHQFHTNV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1R,9S)-5-[(Benzyloxy)methyl]-13-[oxo(3,4,5-trimethoxyphenyl)acetyl]-3,7-dioxa-13-azabicyclo[7.3.1]tridecane-2,8-dione | C29H33NO10

(1R,9S)-5-[(Benzyloxy)methyl]-13-[oxo(3,4,5-trimethoxyphenyl)acetyl]-3,7-dioxa-13-azabicyclo[7.3.1]tridecane-2,8-dione

  • Molecular FormulaC29H33NO10
  • Average mass555.573 Da
  • Monoisotopic mass555.210449 Da
  • ChemSpider ID23207207

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1R,9S)-5-[(Benzyloxy)méthyl]-13-[2-oxo-2-(3,4,5-triméthoxyphényl)acétyl]-3,7-dioxa-13-azabicyclo[7.3.1]tridécane-2,8-dione [French] [ACD/IUPAC Name]
(1R,9S)-5-[(Benzyloxy)methyl]-13-[oxo(3,4,5-trimethoxyphenyl)acetyl]-3,7-dioxa-13-azabicyclo[7.3.1]tridecan-2,8-dion [German] [ACD/IUPAC Name]
(1R,9S)-5-[(Benzyloxy)methyl]-13-[oxo(3,4,5-trimethoxyphenyl)acetyl]-3,7-dioxa-13-azabicyclo[7.3.1]tridecane-2,8-dione [ACD/IUPAC Name]
3,7-Dioxa-13-azabicyclo[7.3.1]tridecane-2,8-dione, 13-[1,2-dioxo-2-(3,4,5-trimethoxyphenyl)ethyl]-5-[(phenylmethoxy)methyl]-, (1R,9S)- [ACD/Index Name]
(1S,9R)-5-Benzyloxymethyl-13-[2-oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-3,7-dioxa-13-aza-bicyclo[7.3.1]tridecane-2,8-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL276123/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 773.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 421.5±35.7 °C
Index of Refraction: 1.546
Molar Refractivity: 141.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.35
ACD/KOC (pH 5.5): 371.67
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.35
ACD/KOC (pH 7.4): 371.67
Polar Surface Area: 127 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 445.1±3.0 cm3

Click to predict properties on the Chemicalize site


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