Found 25 results

Search term: MF = 'C_{40}H_{54}O_{5}'
ChemSpider 2D Image | (3S,3'S,4S,5'R)-3,3',4,8'-Tetrahydroxy-7,8-didehydro-beta,kappa-caroten-6'-one | C40H54O5

(3S,3'S,4S,5'R)-3,3',4,8'-Tetrahydroxy-7,8-didehydro-β,κ-caroten-6'-one

  • Molecular FormulaC40H54O5
  • Average mass614.854 Da
  • Monoisotopic mass614.397095 Da
  • ChemSpider ID24823146

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,3'S,4S,5'R)-3,3',4,8'-Tetrahydroxy-7,8-didehydro-β,κ-caroten-6'-one [ACD/IUPAC Name]
(3S,3'S,4S,5'R)-3,3',4,8'-Tétrahydroxy-7,8-didéhydro-β,κ-carotén-6'-one [French] [ACD/IUPAC Name]
(3S,3'S,4S,5'R)-3,3',4,8'-Tetrahydroxy-7,8-didehydro-β,κ-carotin-6'-on [German] [ACD/IUPAC Name]
β,κ-Caroten-6'-one, 7,8-didehydro-3,3',4,8'-tetrahydroxy-, (3S,3'S,4S,5'R)- [ACD/Index Name]
4-Hydroxymytiloxanthin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 768.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.5±6.0 kJ/mol
Flash Point: 432.2±29.4 °C
Index of Refraction: 1.583
Molar Refractivity: 185.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.05
ACD/LogD (pH 5.5): 7.81
ACD/BCF (pH 5.5): 510216.06
ACD/KOC (pH 5.5): 423674.91
ACD/LogD (pH 7.4): 7.77
ACD/BCF (pH 7.4): 465980.13
ACD/KOC (pH 7.4): 386942.13
Polar Surface Area: 98 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 553.5±5.0 cm3

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