ChemSpider 2D Image | (1R,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropoxy)-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one | C30H44O6

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

  • Molecular FormulaC30H44O6
  • Average mass500.667 Da
  • Monoisotopic mass500.313782 Da
  • ChemSpider ID9584336
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 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-secocholesta-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-secocholesta-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-sécocholesta-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]dihydro-3-methylene-, (5R)-
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]dihydro-3-methylene-, (5R)- [ACD/Index Name]
(R)-5-((R)-2-((1R,3aS,7aR,E)-4-((Z)-2-((3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylenecyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)propyl)-3-methylene-dihydrofuran-2(3H)-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 708.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.4±6.0 kJ/mol
Flash Point: 228.5±26.4 °C
Index of Refraction: 1.567
Molar Refractivity: 139.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1404.83
ACD/KOC (pH 5.5): 6232.58
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1404.83
ACD/KOC (pH 7.4): 6232.57
Polar Surface Area: 96 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 426.1±5.0 cm3

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