ChemSpider 2D Image | (1S,2S,3R,5Z,7E,17alpha,23R)-23-(2-Hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol | C29H46O4

(1S,2S,3R,5Z,7E,17α,23R)-23-(2-Hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol

  • Molecular FormulaC29H46O4
  • Average mass458.673 Da
  • Monoisotopic mass458.339600 Da
  • ChemSpider ID25057321

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1s,2s,3r,5z,7e,14β,17α,23r)-23-(2-Hydroxy-2-Methylpropyl)-2-Methyl-20,24-Epoxy-9,10-Secochola-5,7,10-Triene-1,3-Diol
(1S,2S,3R,5Z,7E,17α,23R)-23-(2-Hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,2S,3R,5Z,7E,17α,23R)-23-(2-Hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,2S,3R,5Z,7E,17α,23R)-23-(2-Hydroxy-2-méthylpropyl)-2-méthyl-20,24-époxy-9,10-sécochola-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 2-methyl-4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-7a-methyl-1-[(2S,4R)-tetrahydro-4-(2-hydroxy-2-methylpropyl)-2-methyl-2-furanyl]-4H-inden-4-ylidene]ethylidene]-, (1R,2S,3S, 5Z)- [ACD/Index Name]
23R

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

Density: 1.1±0.1 g/cm3
Boiling Point: 599.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 316.6±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3721.93
ACD/KOC (pH 5.5): 12518.45
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3721.93
ACD/KOC (pH 7.4): 12518.45
Polar Surface Area: 70 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 412.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement