ChemSpider 2D Image | (1S,3R,5Z,7E)-1,3-Dihydroxy(26,26,27,27-~2~H_4_)-26,27-cyclo-9,10-secocholesta-5,7,10-trien-24-one | C27H36D4O3

(1S,3R,5Z,7E)-1,3-Dihydroxy(26,26,27,27-2H4)-26,27-cyclo-9,10-secocholesta-5,7,10-trien-24-one

  • Molecular FormulaC27H36D4O3
  • Average mass416.629 Da
  • Monoisotopic mass416.322845 Da
  • ChemSpider ID107444669

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,3R,5Z,7E)-1,3-Dihydroxy(26,26,27,27-2H4)-26,27-cyclo-9,10-secocholesta-5,7,10-trien-24-on [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E)-1,3-Dihydroxy(26,26,27,27-2H4)-26,27-cyclo-9,10-secocholesta-5,7,10-trien-24-one [ACD/IUPAC Name]
(1S,3R,5Z,7E)-1,3-Dihydroxy(26,26,27,27-2H4)-26,27-cyclo-9,10-sécocholesta-5,7,10-trién-24-one [French] [ACD/IUPAC Name]
1-Pentanone, 1-(cyclopropyl-2,2,3,3-d4)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-, (4R)- [ACD/Index Name]
15943-83-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 315.1±26.6 °C
Index of Refraction: 1.562
Molar Refractivity: 120.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3322.23
ACD/KOC (pH 5.5): 11540.75
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3322.23
ACD/KOC (pH 7.4): 11540.75
Polar Surface Area: 58 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 372.8±5.0 cm3

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