ChemSpider 2D Image | (1R,2S,3R,5Z,7E,23S,24S)-1,3-Dihydroxy-2-(3-hydroxypropoxy)-23,26-epoxy-9,10-secoergosta-5,7,10,25(27)-tetraen-26-one | C31H46O6

(1R,2S,3R,5Z,7E,23S,24S)-1,3-Dihydroxy-2-(3-hydroxypropoxy)-23,26-epoxy-9,10-secoergosta-5,7,10,25(27)-tetraen-26-one

  • Molecular FormulaC31H46O6
  • Average mass514.693 Da
  • Monoisotopic mass514.329468 Da
  • ChemSpider ID10167600

  • 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,23S,24S)-1,3-Dihydroxy-2-(3-hydroxypropoxy)-23,26-epoxy-9,10-secoergosta-5,7,10,25(27)-tetraen-26-on [German] [ACD/IUPAC Name]
(1R,2S,3R,5Z,7E,23S,24S)-1,3-Dihydroxy-2-(3-hydroxypropoxy)-23,26-epoxy-9,10-secoergosta-5,7,10,25(27)-tetraen-26-one [ACD/IUPAC Name]
(1R,2S,3R,5Z,7E,23S,24S)-1,3-Dihydroxy-2-(3-hydroxypropoxy)-23,26-époxy-9,10-sécoergosta-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-4-methyl-3-me thylene-, (4S,5S)- [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]dihydro-4-methyl-3-methylene-, (4S,5S)-
(23S,24S)-25-dehydro-1-α-hydroxy-2-α-(3-hydroxypropoxy)-24-methylvitamin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 710.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.7±6.0 kJ/mol
Flash Point: 226.7±26.4 °C
Index of Refraction: 1.563
Molar Refractivity: 143.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3003.13
ACD/KOC (pH 5.5): 10736.00
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3003.13
ACD/KOC (pH 7.4): 10735.98
Polar Surface Area: 96 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 442.8±5.0 cm3

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