Found 21 results

Search term: MF = 'C_{33}H_{39}N_{3}O_{8}S'
ChemSpider 2D Image | 2-{1-[2-{[(2s,3aR,6aS)-5-Ethyl-5-hydroxyoctahydro-2-pentalenyl]oxy}-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl}-2-methylpropanoic acid | C33H39N3O8S

2-{1-[2-{[(2s,3aR,6aS)-5-Ethyl-5-hydroxyoctahydro-2-pentalenyl]oxy}-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl}-2-methylpropanoic acid

  • Molecular FormulaC33H39N3O8S
  • Average mass637.743 Da
  • Monoisotopic mass637.245789 Da
  • ChemSpider ID129112803

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

2-{1-[2-{[(2s,3aR,6aS)-5-Ethyl-5-hydroxyoctahydro-2-pentalenyl]oxy}-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl}-2-methylpropanoic acid [ACD/IUPAC Name]
2-{1-[2-{[(2s,3aR,6aS)-5-Ethyl-5-hydroxyoctahydro-2-pentalenyl]oxy}-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl}-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 2-{1-[2-{[(2s,3aR,6aS)-5-éthyl-5-hydroxyoctahydro-2-pentalényl]oxy}-2-(2-méthoxyphényl)éthyl]-5-méthyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1,4-dihydrothiéno[2,3-d]pyrimidin-3(2H)-yl}-2-méthylpropanoïq ue [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-3(2H)-acetic acid, 1-[2-[[(3aR,6aS)-5-ethyloctahydro-5-hydroxy-2-pentalenyl]oxy]-2-(2-methoxyphenyl)ethyl]-1,4-dihydro-α,α,5-trimethyl-6-(2-oxazolyl)-2,4-dioxo- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 820.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.0±3.0 kJ/mol
Flash Point: 449.8±37.1 °C
Index of Refraction: 1.651
Molar Refractivity: 165.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 57.86
ACD/KOC (pH 5.5): 187.87
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 4.80
Polar Surface Area: 171 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 71.8±5.0 dyne/cm
Molar Volume: 453.5±5.0 cm3

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