ChemSpider 2D Image | (1S,3R,6Z,22E)-9,10-Secoergosta-5(10),6,8,22-tetraene-1,3-diol | C28H44O2

(1S,3R,6Z,22E)-9,10-Secoergosta-5(10),6,8,22-tetraene-1,3-diol

  • Molecular FormulaC28H44O2
  • Average mass412.648 Da
  • Monoisotopic mass412.334137 Da
  • ChemSpider ID57530361

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3R,6Z,22E)-9,10-Secoergosta-5(10),6,8,22-tetraen-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,6Z,22E)-9,10-Secoergosta-5(10),6,8,22-tetraene-1,3-diol [ACD/IUPAC Name]
(1S,3R,6Z,22E)-9,10-Sécoergosta-5(10),6,8,22-tétraène-1,3-diol [French] [ACD/IUPAC Name]
4-Cyclohexene-1,3-diol, 5-[(Z)-2-[(1R,3aR,7aR)-2,3,3a,6,7,7a-hexahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-1H-inden-4-yl]ethenyl]-4-methyl-, (1R,3S)- [ACD/Index Name]
(1R,3S)-5-[(Z)-2-[(1R,3Ar,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol
127264-18-0 [RN]
1α-HydroxyprevitaMin D2

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.8±6.0 kJ/mol
Flash Point: 223.8±24.7 °C
Index of Refraction: 1.597
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.05
ACD/LogD (pH 5.5): 7.24
ACD/BCF (pH 5.5): 187987.69
ACD/KOC (pH 5.5): 207394.73
ACD/LogD (pH 7.4): 7.24
ACD/BCF (pH 7.4): 187987.69
ACD/KOC (pH 7.4): 207394.73
Polar Surface Area: 40 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 385.5±3.0 cm3

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