Found 34 results

Search term: MF = 'C_{33}H_{47}NO_{9}'
ChemSpider 2D Image | (1R,9S)-5-[(Benzyloxy)methyl]-13-[{(1S,2R,5R)-1-hydroxy-5-[(1S)-1-methoxy-3-methylbutyl]-2-methylcyclohexyl}(oxo)acetyl]-3,7-dioxa-13-azabicyclo[7.3.1]tridecane-2,8-dione | C33H47NO9

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

  • Molecular FormulaC33H47NO9
  • Average mass601.728 Da
  • Monoisotopic mass601.325073 Da
  • ChemSpider ID23207172

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,9S)-5-[(Benzyloxy)méthyl]-13-(2-{(1S,2R,5R)-1-hydroxy-5-[(1S)-1-méthoxy-3-méthylbutyl]-2-méthylcyclohexyl}-2-oxoacétyl)-3,7-dioxa-13-azabicyclo[7.3.1]tridécane-2,8-dione [French] [ACD/IUPAC Name]
(1R,9S)-5-[(Benzyloxy)methyl]-13-[{(1S,2R,5R)-1-hydroxy-5-[(1S)-1-methoxy-3-methylbutyl]-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-[(1S)-1-methoxy-3-methylbutyl]-2-methylcyclohexyl}(oxo)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-[2-[(1S,2R,5R)-1-hydroxy-5-[(1S)-1-methoxy-3-methylbutyl]-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-((S)-1-methoxy-3-methyl-butyl)-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/CHEMBL339293/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 754.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 410.2±35.7 °C
Index of Refraction: 1.524
Molar Refractivity: 157.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.92
ACD/KOC (pH 5.5): 1152.59
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.92
ACD/KOC (pH 7.4): 1152.58
Polar Surface Area: 129 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 513.6±3.0 cm3

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