ChemSpider 2D Image | (1S,3R,5Z,7Z,14beta)-9,10-Secocholesta-5,7,10-trien-23-yne-1,3,25-triol | C27H40O3

(1S,3R,5Z,7Z,14β)-9,10-Secocholesta-5,7,10-trien-23-yne-1,3,25-triol

  • Molecular FormulaC27H40O3
  • Average mass412.605 Da
  • Monoisotopic mass412.297760 Da
  • ChemSpider ID26330331
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,3R,5Z,7Z,14β)-9,10-Secocholesta-5,7,10-trien-23-in-1,3,25-triol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7Z,14β)-9,10-Secocholesta-5,7,10-trien-23-yne-1,3,25-triol [ACD/IUPAC Name]
(1S,3R,5Z,7Z,14β)-9,10-Sécocholesta-5,7,10-trién-23-yne-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2Z)-2-[(1R,3aR,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethyl-3-hexyn-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S,5Z)-5-{2-[(1R,3aR,4Z,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
(1R,3S,5Z)-5-{2-[(1R,3aR,4Z,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.8±6.0 kJ/mol
Flash Point: 248.8±24.7 °C
Index of Refraction: 1.566
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4486.57
ACD/KOC (pH 5.5): 14309.80
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4486.56
ACD/KOC (pH 7.4): 14309.76
Polar Surface Area: 61 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 375.2±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement