ChemSpider 2D Image | (5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-{(2R,5R)-5-[(1S)-1-hydroxytridecyl]tetrahydro-2-furanyl}tridecyl]-2(5H)-furanone | C35H64O7

(5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-{(2R,5R)-5-[(1S)-1-hydroxytridecyl]tetrahydro-2-furanyl}tridecyl]-2(5H)-furanone

  • Molecular FormulaC35H64O7
  • Average mass596.878 Da
  • Monoisotopic mass596.465210 Da
  • ChemSpider ID348729

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-{(2R,5R)-5-[(1S)-1-hydroxytridecyl]tetrahydro-2-furanyl}tridecyl]-2(5H)-furanon [German] [ACD/IUPAC Name]
(5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-{(2R,5R)-5-[(1S)-1-hydroxytridecyl]tetrahydro-2-furanyl}tridecyl]-2(5H)-furanone [ACD/IUPAC Name]
(5S)-5-Méthyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-{(2R,5R)-5-[(1S)-1-hydroxytridécyl]tétrahydro-2-furanyl}tridécyl]-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-tetrahydro-5-[(1S)-1-hydroxytridecyl]-2-furanyl]tridecyl]-, (5S)- [ACD/Index Name]
Annonacin A

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

NCI60_034159 [DBID]
NSC695404 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 756.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.7±6.0 kJ/mol
Flash Point: 227.0±25.0 °C
Index of Refraction: 1.506
Molar Refractivity: 169.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 2
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 205904.52
ACD/KOC (pH 5.5): 221359.19
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 205904.52
ACD/KOC (pH 7.4): 221359.19
Polar Surface Area: 116 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 568.4±3.0 cm3

Click to predict properties on the Chemicalize site


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