ChemSpider 2D Image | Aganepag isopropyl | C27H37NO4S

Aganepag isopropyl

  • Molecular FormulaC27H37NO4S
  • Average mass471.652 Da
  • Monoisotopic mass471.244324 Da
  • ChemSpider ID24818410

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-methylethyl 5-{3-[(2S)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxopyrrolidin-2-yl]propyl}thiophene-2-carboxylate
2-Thiophenecarboxylic acid, 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxo-2-pyrrolidinyl]propyl]-, 1-methylethyl ester [ACD/Index Name]
5-{3-[(2S)-1-{4-[(1S)-1-Hydroxyhexyl]phényl}-5-oxo-2-pyrrolidinyl]propyl}-2-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
910562-20-8 [RN]
Aganepag isopropyl [USAN]
Isopropyl 5-{3-[(2S)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxo-2-pyrrolidinyl]propyl}-2-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl-5-{3-[(2S)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxo-2-pyrrolidinyl]propyl}-2-thiophencarboxylat [German] [ACD/IUPAC Name]
R096XE6760
UNII:R096XE6760
UNII-R096XE6760

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

AGN-210961 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 656.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 351.0±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 134.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33621.35
ACD/KOC (pH 5.5): 60496.95
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33621.72
ACD/KOC (pH 7.4): 60497.62
Polar Surface Area: 95 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 413.1±3.0 cm3

Click to predict properties on the Chemicalize site


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