ChemSpider 2D Image | (4aS,9R,15aR)-7-(Cyclopropylmethyl)-9-hydroxy-10,10-dimethyl-2-(1,2,3-thiadiazol-4-ylmethyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-one | C23H38N4O3S

(4aS,9R,15aR)-7-(Cyclopropylmethyl)-9-hydroxy-10,10-dimethyl-2-(1,2,3-thiadiazol-4-ylmethyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-one

  • Molecular FormulaC23H38N4O3S
  • Average mass450.638 Da
  • Monoisotopic mass450.266449 Da
  • ChemSpider ID68151889

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aS,9R,15aR)-7-(Cyclopropylmethyl)-9-hydroxy-10,10-dimethyl-2-(1,2,3-thiadiazol-4-ylmethyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-on [German] [ACD/IUPAC Name]
(4aS,9R,15aR)-7-(Cyclopropylmethyl)-9-hydroxy-10,10-dimethyl-2-(1,2,3-thiadiazol-4-ylmethyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-one [ACD/IUPAC Name]
(4aS,9R,15aR)-7-(Cyclopropylméthyl)-9-hydroxy-10,10-diméthyl-2-(1,2,3-thiadiazol-4-ylméthyl)tétradécahydropyrido[4,3-i][1,6]oxazacyclotridécin-6(7H)-one [French] [ACD/IUPAC Name]
Pyrido[4,3-i][1,6]oxaazacyclotridecin-6(7H)-one, 7-(cyclopropylmethyl)tetradecahydro-9-hydroxy-10,10-dimethyl-2-(1,2,3-thiadiazol-4-ylmethyl)-, (4aS,9R,15aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 612.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 324.2±34.3 °C
Index of Refraction: 1.544
Molar Refractivity: 122.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 20.53
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 38.47
ACD/KOC (pH 7.4): 435.08
Polar Surface Area: 107 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 388.8±3.0 cm3

Click to predict properties on the Chemicalize site


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