ChemSpider 2D Image | (22E,24S)-5alpha,8alpha-epidioxy-24-methylcholesta-6,9,22-trien-3beta -ol | C28H42O3

(22E,24S)-5α,8α-epidioxy-24-methylcholesta-6,9,22-trien-3β -ol

  • Molecular FormulaC28H42O3
  • Average mass426.631 Da
  • Monoisotopic mass426.313385 Da
  • ChemSpider ID29215719

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5S)-5,6-Dimethyl-3-hepten-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol [German] [ACD/IUPAC Name]
(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5S)-5,6-Dimethyl-3-hepten-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol [ACD/IUPAC Name]
(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5S)-5,6-Diméthyl-3-heptén-2-yl]-6,10-diméthyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadéca-8,18-dién-13-ol [French] [ACD/IUPAC Name]
(22E,24S)-5α,8α-epidioxy-24-methylcholesta-6,9,22-trien-3β -ol
3b,5a-Etheno-1H-benz[c]indeno[5,4-e][1,2]dioxin-7-ol, 2,3,3a,6,7,8,9,9a,11,11a-decahydro-9a,11a-dimethyl-1-[(1R,2E,4S)-1,4,5-trimethyl-2-hexen-1-yl]-, (1R,3aR,3bS,5aS,7S,9aR,11aR)- [ACD/Index Name]
5,8-epidioxy-24S-methylcholestatrien-3-o

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

Density: 1.1±0.1 g/cm3
Boiling Point: 512.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.2±6.0 kJ/mol
Flash Point: 263.9±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.50
ACD/LogD (pH 5.5): 7.24
ACD/BCF (pH 5.5): 188781.31
ACD/KOC (pH 5.5): 208021.20
ACD/LogD (pH 7.4): 7.24
ACD/BCF (pH 7.4): 188781.31
ACD/KOC (pH 7.4): 208021.20
Polar Surface Area: 39 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 387.6±5.0 cm3

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