ChemSpider 2D Image | Angustifodilactone B | C30H42O7

Angustifodilactone B

  • Molecular FormulaC30H42O7
  • Average mass514.650 Da
  • Monoisotopic mass514.293030 Da
  • ChemSpider ID26387521
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(1S,3aS,3bS,5S,5aS,10aS,11aR,13S,13aR)-5,13-Dihydroxy-1-{(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyc lopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-on [German] [ACD/IUPAC Name]
(1S,3aS,3bS,5S,5aS,10aS,11aR,13S,13aR)-5,13-Dihydroxy-1-{(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyc lopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one [ACD/IUPAC Name]
(1S,3aS,3bS,5S,5aS,10aS,11aR,13S,13aR)-5,13-Dihydroxy-1-{(1R)-1-hydroxy-1-[(2R)-5-méthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]éthyl}-3a,6,6,13a-tétraméthyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodécahydro-8H-cyc lopenta[5,6]cyclopropa[1,8a]naphto[2,1-c]oxépin-8-one [French] [ACD/IUPAC Name]
8H,11H-Cyclopenta[5,6]cyclopropa[1,8a]naphth[2,1-c]oxepin-8-one, 1-[(1R)-1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]-1-hydroxyethyl]-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-5,13-dihydroxy-3a, 6,6,13a-tetramethyl-, (1S,3aS,3bS,5S,5aS,10aS,11aR,13S,13aR)- [ACD/Index Name]
Angustifodilactone B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 714.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.3±6.0 kJ/mol
Flash Point: 232.8±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 136.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.43
ACD/KOC (pH 5.5): 465.27
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.43
ACD/KOC (pH 7.4): 465.27
Polar Surface Area: 113 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 396.6±5.0 cm3

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