ChemSpider 2D Image | (2R)-4-{(4R,5S)-5-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-2-[(2R)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-8-yl}-3-butyn-2-ol | C32H38N2O5S

(2R)-4-{(4R,5S)-5-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-2-[(2R)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-8-yl}-3-butyn-2-ol

  • Molecular FormulaC32H38N2O5S
  • Average mass562.719 Da
  • Monoisotopic mass562.250122 Da
  • ChemSpider ID26644561

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-4-[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-3-butyn-2-ol
(2R)-4-{(4R,5S)-5-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-2-[(2R)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-8-yl}-3-butin-2-ol [German] [ACD/IUPAC Name]
(2R)-4-{(4R,5S)-5-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-2-[(2R)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-8-yl}-3-butyn-2-ol [ACD/IUPAC Name]
(2R)-4-{(4R,5S)-5-{[(4-Biphénylylméthyl)(méthyl)amino]méthyl}-2-[(2R)-1-hydroxy-2-propanyl]-4-méthyl-1,1-dioxydo-2,3,4,5-tétrahydro-6,1,2-benzoxathiazocin-8-yl}-3-butyn-2-ol [French] [ACD/IUPAC Name]
6,1,2-Benzoxathiazocine-2(3H)-ethanol, 5-[[([1,1'-biphenyl]-4-ylmethyl)methylamino]methyl]-4,5-dihydro-8-[(3R)-3-hydroxy-1-butyn-1-yl]-β,4-dimethyl-, 1,1-dioxide, (βR,4R,5S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 716.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 386.9±35.7 °C
Index of Refraction: 1.649
Molar Refractivity: 158.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 31.45
ACD/KOC (pH 5.5): 111.98
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1321.87
ACD/KOC (pH 7.4): 4705.95
Polar Surface Area: 99 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 434.5±5.0 cm3

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