ChemSpider 2D Image | (1R,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropoxy)-23,26-epoxy-9,10-secostigmasta-5,7,10,25(27)-tetraen-26-one | C32H48O6

(1R,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropoxy)-23,26-epoxy-9,10-secostigmasta-5,7,10,25(27)-tetraen-26-one

  • Molecular FormulaC32H48O6
  • Average mass528.720 Da
  • Monoisotopic mass528.345093 Da
  • ChemSpider ID10166989

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropoxy)-23,26-epoxy-9,10-secostigmasta-5,7,10,25(27)-tetraen-26-on [German] [ACD/IUPAC Name]
(1R,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropoxy)-23,26-epoxy-9,10-secostigmasta-5,7,10,25(27)-tetraen-26-one [ACD/IUPAC Name]
(1R,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropoxy)-23,26-époxy-9,10-sécostigmasta-5,7,10,25(27)-tétraén-26-one [French] [ACD/IUPAC Name]
2(3H)-Furanone, 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]propyl]-4-ethyldihydro-3-met hylene-, (4S,5R)- [ACD/Index Name]
2(3H)-furanone, 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]propyl]-4-ethyldihydro-3-methylene-, (4S,5R)-
(23R,24S)-25-dehydro-24-ethyl-1-α-hydroxy-2-α-(3-hydroxypropoxy)vitamin D3-26,23-lactone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 718.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.9±6.0 kJ/mol
Flash Point: 227.1±26.4 °C
Index of Refraction: 1.561
Molar Refractivity: 148.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6281.74
ACD/KOC (pH 5.5): 18207.79
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6281.74
ACD/KOC (pH 7.4): 18207.77
Polar Surface Area: 96 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 458.9±5.0 cm3

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