ChemSpider 2D Image | (1R,2S,3R,4R,6R)-4-{[(1S,3R,5Z,7E)-1,25-Dihydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-6-(hydroxymethyl)-1,2,3-cyclohexanetriol | C34H56O7

(1R,2S,3R,4R,6R)-4-{[(1S,3R,5Z,7E)-1,25-Dihydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-6-(hydroxymethyl)-1,2,3-cyclohexanetriol

  • Molecular FormulaC34H56O7
  • Average mass576.804 Da
  • Monoisotopic mass576.402588 Da
  • ChemSpider ID8113733

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2S,3R,4R,6R)-4-{[(1S,3R,5Z,7E)-1,25-Dihydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-6-(hydroxymethyl)-1,2,3-cyclohexanetriol [ACD/IUPAC Name]
(1R,2S,3R,4R,6R)-4-{[(1S,3R,5Z,7E)-1,25-Dihydroxy-9,10-sécocholesta-5,7,10-trién-3-yl]oxy}-6-(hydroxyméthyl)-1,2,3-cyclohexanetriol [French] [ACD/IUPAC Name]
(1R,2S,3R,4R,6R)-4-{[(1S,3R,5Z,7E)-1,25-Dihydroxy-9,10-secocholesta-5,7,10-trien-3-yl]oxy}-6-(hydroxymethyl)-1,2,3-cyclohexantriol [German] [ACD/IUPAC Name]
1,2,3-Cyclohexanetriol, 4-(hydroxymethyl)-6-[[(1R,3S,5Z)-3-hydroxy-4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]cyclohexyl ]oxy]-, (1R,2S,3R,4R,6R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 713.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.1±6.0 kJ/mol
Flash Point: 385.0±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 161.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2520.84
ACD/KOC (pH 5.5): 9471.57
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2520.84
ACD/KOC (pH 7.4): 9471.56
Polar Surface Area: 131 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 486.4±5.0 cm3

Click to predict properties on the Chemicalize site


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