ChemSpider 2D Image | (3R)-1,1-Dioxidotetrahydro-2H-thiopyran-3-yl {(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}carbamate | C30H47N3O6S

(3R)-1,1-Dioxidotetrahydro-2H-thiopyran-3-yl {(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}carbamate

  • Molecular FormulaC30H47N3O6S
  • Average mass577.776 Da
  • Monoisotopic mass577.318542 Da
  • ChemSpider ID401079

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R)-1,1-Dioxidotetrahydro-2H-thiopyran-3-yl {(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}carbamate [ACD/IUPAC Name]
(3R)-1,1-Dioxidotetrahydro-2H-thiopyran-3-yl-{(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isochinolinyl]-1-phenyl-2-butanyl}carbamat [German] [ACD/IUPAC Name]
{(2S,3R)-3-Hydroxy-4-[(3S,4aS,8aS)-3-[(2-méthyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinoléinyl]-1-phényl-2-butanyl}carbamate de (3R)-1,1-dioxydotétrahydro-2H-thiopyrane-3-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R)-tetrahydro-1,1-dioxido-2H-thiopyran-3-yl ester [ACD/Index Name]
(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl {(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-carbamic acid (R)-1,1-dioxo-hexahydro-1λ*6*-thiopyran-3-yl ester
2-[3-[3-(R)-[[(1,1-Dioxotetrahydro-4H-thiopyranyloxy)carbonyl]amino]-4-phenyl-2(R)-hydroxybutyl]]-N-(1,1-dimethylethyl)decahydro-3-isoqinolinecarboxamide
IsoquinCON pyranyl urethane analog

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

AIDS006118 [DBID]
AIDS-006118 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 815.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 446.8±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 155.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 83.27
ACD/KOC (pH 5.5): 576.14
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 284.97
ACD/KOC (pH 7.4): 1971.75
Polar Surface Area: 133 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 465.7±5.0 cm3

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