ChemSpider 2D Image | (3S,3'R,5R,5'S)-3',5,8'-Trihydroxy-5,6-dihydro-3,6-epoxy-beta,kappa-caroten-6'-one | C40H56O5

(3S,3'R,5R,5'S)-3',5,8'-Trihydroxy-5,6-dihydro-3,6-epoxy-β,κ-caroten-6'-one

  • Molecular FormulaC40H56O5
  • Average mass616.870 Da
  • Monoisotopic mass616.412781 Da
  • ChemSpider ID10478005

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,3'R,5R,5'S)-3',5,8'-Trihydroxy-5,6-dihydro-3,6-epoxy-β,κ-caroten-6'-one [ACD/IUPAC Name]
(3S,3'R,5R,5'S)-3',5,8'-Trihydroxy-5,6-dihydro-3,6-époxy-β,κ-carotén-6'-one [French] [ACD/IUPAC Name]
(3S,3'R,5R,5'S)-3',5,8'-Trihydroxy-5,6-dihydro-3,6-epoxy-β,κ-carotin-6'-on [German] [ACD/IUPAC Name]
β,κ-Caroten-6'-one, 3,6-epoxy-5,6-dihydro-3',5,8'-trihydroxy-, (3S,3'R,5R,5'S)- [ACD/Index Name]
wai'anaeamine B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 738.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.0±6.0 kJ/mol
Flash Point: 218.4±26.4 °C
Index of Refraction: 1.579
Molar Refractivity: 188.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.18
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 196872.98
ACD/KOC (pH 5.5): 214291.58
ACD/LogD (pH 7.4): 7.23
ACD/BCF (pH 7.4): 179804.59
ACD/KOC (pH 7.4): 195713.05
Polar Surface Area: 87 Å2
Polarizability: 74.9±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 568.5±3.0 cm3

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