ChemSpider 2D Image | (1S,4S,7S,9beta,10S,23E)-25-Methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-1,7,19-triol | C31H52O4

(1S,4S,7S,9β,10S,23E)-25-Methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-1,7,19-triol

  • Molecular FormulaC31H52O4
  • Average mass488.742 Da
  • Monoisotopic mass488.386566 Da
  • ChemSpider ID24645308

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4S,7S,9β,10S,23E)-25-Methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-dien-1,7,19-triol [German] [ACD/IUPAC Name]
(1S,4S,7S,9β,10S,23E)-25-Methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-1,7,19-triol [ACD/IUPAC Name]
(1S,4S,7S,9β,10S,23E)-25-Méthoxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholesta-5,23-diène-1,7,19-triol [French] [ACD/IUPAC Name]
Estr-5-ene-3,7-diol, 4-(hydroxymethyl)-17-[(1R,3E)-5-methoxy-1,5-dimethyl-3-hexen-1-yl]-4,9,14-trimethyl-, (3β,4β,7β,9β,10α,17β)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 587.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.7±6.0 kJ/mol
Flash Point: 309.0±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 143.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28554.66
ACD/KOC (pH 5.5): 53821.83
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28554.66
ACD/KOC (pH 7.4): 53821.83
Polar Surface Area: 70 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 450.4±5.0 cm3

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