ChemSpider 2D Image | (3S,3'S,5R,5'R,6S,6'R)-3'-(Acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-b,b-carotene | C42H60O7

(3S,3'S,5R,5'R,6S,6'R)-3'-(Acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-b,b-carotene

  • Molecular FormulaC42H60O7
  • Average mass676.922 Da
  • Monoisotopic mass676.433899 Da
  • ChemSpider ID16735818

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,3'S,5R,5'R,6S,6'R)-3'-(Acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-b,b-carotene
(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-β,β-carotene
(3S,3'S,5R,5'R,6S,6'R,8'R)-3,5,5',6-Tetrahydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-β,β-caroten-3'-yl acetate [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6S,6'R,8'R)-3,5,5',6-Tetrahydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-β,β-carotin-3'-yl-acetat [German] [ACD/IUPAC Name]
3351-86-8 [RN]
Acétate de (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5,5',6-tétrahydroxy-8-oxo-6',7'-didéhydro-5,5',6,6',7,8-hexahydro-β,β-carotén-3'-yle [French] [ACD/IUPAC Name]
β,β-Caroten-8-one, 3'-(acetyloxy)-6',7'-didehydro-5,5',6,6',7,8-hexahydro-3,5,5',6-tetrahydroxy-, (3S,3'S,5R,5'R,6S,6'R,8'R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 786.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.4±6.0 kJ/mol
Flash Point: 228.5±26.4 °C
Index of Refraction: 1.563
Molar Refractivity: 198.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 6.69
ACD/BCF (pH 5.5): 71952.46
ACD/KOC (pH 5.5): 104292.67
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 71952.38
ACD/KOC (pH 7.4): 104292.56
Polar Surface Area: 124 Å2
Polarizability: 78.8±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 611.7±5.0 cm3

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