ChemSpider 2D Image | Cholesterol Stearate | C45H80O2

Cholesterol Stearate

  • Molecular FormulaC45H80O2
  • Average mass653.115 Da
  • Monoisotopic mass652.615845 Da
  • ChemSpider ID105677

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl octadecanoate
(3b)-Cholest-5-en-3-yl stearate
(3β)-cholest-5-en-3-ol, 3-octadecanoate
(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methyl-2-heptanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl stearate
(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methyl-2-heptanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yloctadecanoat
(3β)-cholest-5-en-3-yl octadecanoate
(3β)-Cholest-5-en-3-yl stearate [ACD/IUPAC Name]
(3β)-Cholest-5-en-3-yloctadecanoat
(3β)-Cholest-5-en-3-ylstearat [German] [ACD/IUPAC Name]
252-637-0 [EINECS]
More...

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

I1Q82N9DYQ [DBID]
C79409_ALDRICH [DBID]
NSC 59693 [DBID]
NSC59693 [DBID]
UNII:I1Q82N9DYQ [DBID]
UNII-I1Q82N9DYQ [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 671.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.6±13.2 °C
Index of Refraction: 1.505
Molar Refractivity: 203.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 2
ACD/LogP: 19.21
ACD/LogD (pH 5.5): 17.43
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 17.43
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 80.7±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 686.3±5.0 cm3

Click to predict properties on the Chemicalize site


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