ChemSpider 2D Image | (1R,9S)-5-[(Benzyloxy)methyl]-13-{[(1S,2R,5R)-1-hydroxy-5-(1-methoxy-2-propanyl)-2-methylcyclohexyl](oxo)acetyl}-3,7-dioxa-13-azabicyclo[7.3.1]tridecane-2,8-dione | C31H43NO9

(1R,9S)-5-[(Benzyloxy)methyl]-13-{[(1S,2R,5R)-1-hydroxy-5-(1-methoxy-2-propanyl)-2-methylcyclohexyl](oxo)acetyl}-3,7-dioxa-13-azabicyclo[7.3.1]tridecane-2,8-dione

  • Molecular FormulaC31H43NO9
  • Average mass573.674 Da
  • Monoisotopic mass573.293762 Da
  • ChemSpider ID23207205

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(1R,9S)-5-[(Benzyloxy)methyl]-13-{[(1S,2R,5R)-1-hydroxy-5-(1-methoxy-2-propanyl)-2-methylcyclohexyl](oxo)acetyl}-3,7-dioxa-13-azabicyclo[7.3.1]tridecan-2,8-dion [German] [ACD/IUPAC Name]
(1R,9S)-5-[(Benzyloxy)methyl]-13-{[(1S,2R,5R)-1-hydroxy-5-(1-methoxy-2-propanyl)-2-methylcyclohexyl](oxo)acetyl}-3,7-dioxa-13-azabicyclo[7.3.1]tridecane-2,8-dione [ACD/IUPAC Name]
(1R,9S)-5-[(benzyloxy)methyl]-13-{[(1S,2R,5R)-1-hydroxy-5-(1-methoxypropan-2-yl)-2-methylcyclohexyl](oxo)acetyl}-3,7-dioxa-13-azabicyclo[7.3.1]tridecane-2,8-dione
(1R,9S)-5-[(Benzyloxy)méthyl]-13-{2-[(1S,2R,5R)-1-hydroxy-5-(1-méthoxy-2-propanyl)-2-méthylcyclohexyl]-2-oxoacétyl}-3,7-dioxa-13-azabicyclo[7.3.1]tridécane-2,8-dione [French] [ACD/IUPAC Name]
3,7-Dioxa-13-azabicyclo[7.3.1]tridecane-2,8-dione, 13-[2-[(1S,2R,5R)-1-hydroxy-5-(2-methoxy-1-methylethyl)-2-methylcyclohexyl]-1,2-dioxoethyl]-5-[(phenylmethoxy)methyl]-, (1R,9S)- [ACD/Index Name]
(1S,9R)-5-Benzyloxymethyl-13-{2-[(1S,2R,5R)-1-hydroxy-5-(2-methoxy-1-methyl-ethyl)-2-methyl-cyclohexyl]-2-oxo-acetyl}-3,7-dioxa-13-aza-bicyclo[7.3.1]tridecane-2,8-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL338254/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 744.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 403.9±35.7 °C
Index of Refraction: 1.528
Molar Refractivity: 148.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.31
ACD/KOC (pH 5.5): 390.53
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.31
ACD/KOC (pH 7.4): 390.52
Polar Surface Area: 129 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 480.2±3.0 cm3

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