ChemSpider 2D Image | (1S,3R,5Z,7E,14xi)-26,27-Cyclo-9,10-secocholesta-5,7,10-triene-1,3,24-triol | C27H42O3

(1S,3R,5Z,7E,14ξ)-26,27-Cyclo-9,10-secocholesta-5,7,10-triene-1,3,24-triol

  • Molecular FormulaC27H42O3
  • Average mass414.621 Da
  • Monoisotopic mass414.313385 Da
  • ChemSpider ID29211900

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(1S,3R,5Z,7E,14ξ)-26,27-Cyclo-9,10-secocholesta-5,7,10-trien-1,3,24-triol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ)-26,27-Cyclo-9,10-secocholesta-5,7,10-triene-1,3,24-triol [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ)-26,27-Cyclo-9,10-sécocholesta-5,7,10-triène-1,3,24-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,7aR)-1-[(1R)-4-cyclopropyl-4-hydroxy-1-methylbutyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S,5Z)-5-[(2E)-2-[(1R,7Ar)-1-[(2R)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
129831-99-8 [RN]
MC 976
MC976
MC-976
MC-976;MC976

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.3±6.0 kJ/mol
Flash Point: 247.6±24.7 °C
Index of Refraction: 1.568
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5691.95
ACD/KOC (pH 5.5): 16967.12
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5691.95
ACD/KOC (pH 7.4): 16967.12
Polar Surface Area: 61 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 373.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement