ChemSpider 2D Image | (1S,4S,7S,9beta,12beta,23R)-7-Methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-diene-1,12,23-triol | C31H52O4

(1S,4S,7S,9β,12β,23R)-7-Methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-diene-1,12,23-triol

  • Molecular FormulaC31H52O4
  • Average mass488.742 Da
  • Monoisotopic mass488.386566 Da
  • ChemSpider ID26379316

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,4S,7S,9β,12β,23R)-7-Methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-1,12,23-triol [German] [ACD/IUPAC Name]
(1S,4S,7S,9β,12β,23R)-7-Methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-diene-1,12,23-triol [ACD/IUPAC Name]
(1S,4S,7S,9β,12β,23R)-7-Méthoxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholesta-5,24-diène-1,12,23-triol [French] [ACD/IUPAC Name]
Estr-5-ene-3,12-diol, 17-[(1R,3R)-3-hydroxy-1,5-dimethyl-4-hexen-1-yl]-7-methoxy-4,4,9,14-tetramethyl-, (3β,7β,9β,10α,12β,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: 585.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 307.7±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 143.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21410.44
ACD/KOC (pH 5.5): 43797.32
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21410.44
ACD/KOC (pH 7.4): 43797.32
Polar Surface Area: 70 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 451.0±5.0 cm3

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