ChemSpider 2D Image | 5-[(1R,2R,5R,6R)-2,5-Dihydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-3-{[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]carbonyl}-4-hydroxy-2(1H)-pyridinone | C24H31NO6

5-[(1R,2R,5R,6R)-2,5-Dihydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-3-{[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]carbonyl}-4-hydroxy-2(1H)-pyridinone

  • Molecular FormulaC24H31NO6
  • Average mass429.506 Da
  • Monoisotopic mass429.215149 Da
  • ChemSpider ID23327542

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2(1H)-Pyridinone, 5-[(1R,2R,5R,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-4-hydroxy-3-[[(1S,2S,4aR,6S,8aS)-1,2,4a,5,6,7,8,8a-octahydro-2,6-dimethyl-1-naphthalenyl]carbonyl]- [ACD/Index Name]
5-[(1R,2R,5R,6R)-2,5-Dihydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-3-{[(1S,2S,4aR,6S,8aS)-2,6-diméthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl]carbonyl}-4-hydroxy-2(1H)-pyridinone [French] [ACD/IUPAC Name]
5-[(1R,2R,5R,6R)-2,5-Dihydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-3-{[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]carbonyl}-4-hydroxy-2(1H)-pyridinone [ACD/IUPAC Name]
5-[(1R,2R,5R,6R)-2,5-Dihydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-3-{[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]carbonyl}-4-hydroxy-2(1H)-pyridinon [German] [ACD/IUPAC Name]
5-[(1R,2R,5R,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-3-{[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]carbonyl}-4-hydroxypyridin-2(1H)-one
apiosporamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455108/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 673.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.2±6.0 kJ/mol
Flash Point: 361.1±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.40
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 317.9±3.0 cm3

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