Found 7 results

Search term: MF = 'C_{41}H_{67}N_{5}O_{9}'
ChemSpider 2D Image | 2-[(1'S,5'R,6'S,7'R,8'R,11'R,13'R,17'S,18'R)-5'-Ethyl-6',7'-dihydroxy-2',6',8',11',13',17'-hexamethyl-3'-oxo-18'-{[(3xi)-3,4,6-trideoxy-3-(dimethylamino)-beta-D-erythro-hexopyranosyl]oxy}-1H-spiro[pip eridine-4,15'-[4,14,16]trioxa[9]azabicyclo[11.3.2]octadecan]-1-yl]-6-methylnicotinonitrile | C41H67N5O9

2-[(1'S,5'R,6'S,7'R,8'R,11'R,13'R,17'S,18'R)-5'-Ethyl-6',7'-dihydroxy-2',6',8',11',13',17'-hexamethyl-3'-oxo-18'-{[(3ξ)-3,4,6-trideoxy-3-(dimethylamino)-β-D-erythro-hexopyranosyl]oxy}-1H-spiro[pip eridine-4,15'-[4,14,16]trioxa[9]azabicyclo[11.3.2]octadecan]-1-yl]-6-methylnicotinonitrile

  • Molecular FormulaC41H67N5O9
  • Average mass773.999 Da
  • Monoisotopic mass773.493896 Da
  • ChemSpider ID58119730

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

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

2-[(1'S,5'R,6'S,7'R,8'R,11'R,13'R,17'S,18'R)-5'-Ethyl-6',7'-dihydroxy-2',6',8',11',13',17'-hexamethyl-3'-oxo-18'-{[(3ξ)-3,4,6-trideoxy-3-(dimethylamino)-β-D-erythro-hexopyranosyl]oxy}-1H-spiro[pip eridine-4,15'-[4,14,16]trioxa[9]azabicyclo[11.3.2]octadecan]-1-yl]-6-methylnicotinonitrile [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[(1'S,5'R,6'S,7'R,8'R,11'R,13'R,17'S,18'R)-5'-ethyl-6',7'-dihydroxy-2',6',8',11',13',17'-hexamethyl-3'-oxo-18'-[[(3ξ)-3,4,6-trideoxy-3-(dimethylamino)-β-D-erythro-hexopyr anosyl]oxy]spiro[piperidine-4,15'-[4,14,16]trioxa[9]azabicyclo[11.3.2]octadecan]-1-yl]-6-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 884.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.7±3.0 kJ/mol
Flash Point: 488.7±34.3 °C
Index of Refraction: 1.573
Molar Refractivity: 207.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 4.33
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.90
Polar Surface Area: 179 Å2
Polarizability: 82.3±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 630.4±5.0 cm3

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