ChemSpider 2D Image | {4-[(2R,4S,5R,6R)-2-[4-(Aminomethyl)phenyl]-6-{[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]methyl}-5-phenyl-1,3-dioxan-4-yl]phenyl}methanol | C40H36N2O4S

{4-[(2R,4S,5R,6R)-2-[4-(Aminomethyl)phenyl]-6-{[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]methyl}-5-phenyl-1,3-dioxan-4-yl]phenyl}methanol

  • Molecular FormulaC40H36N2O4S
  • Average mass640.790 Da
  • Monoisotopic mass640.239563 Da
  • ChemSpider ID26351345

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{4-[(2R,4S,5R,6R)-2-[4-(Aminomethyl)phenyl]-6-{[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]methyl}-5-phenyl-1,3-dioxan-4-yl]phenyl}methanol [German] [ACD/IUPAC Name]
{4-[(2R,4S,5R,6R)-2-[4-(Aminomethyl)phenyl]-6-{[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]methyl}-5-phenyl-1,3-dioxan-4-yl]phenyl}methanol [ACD/IUPAC Name]
{4-[(2R,4S,5R,6R)-2-[4-(Aminométhyl)phényl]-6-{[(4,5-diphényl-1,3-oxazol-2-yl)sulfanyl]méthyl}-5-phényl-1,3-dioxan-4-yl]phényl}méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-[(2R,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[[(4,5-diphenyl-2-oxazolyl)thio]methyl]-5-phenyl-1,3-dioxan-4-yl]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1241023/
URETUPAMINE A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 809.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.4±3.0 kJ/mol
Flash Point: 443.3±37.1 °C
Index of Refraction: 1.704
Molar Refractivity: 187.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 80.09
ACD/KOC (pH 5.5): 111.03
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 1105.45
ACD/KOC (pH 7.4): 1532.48
Polar Surface Area: 116 Å2
Polarizability: 74.3±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 482.8±5.0 cm3

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