ChemSpider 2D Image | (4aS,9R,15aR)-9-Hydroxy-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyl-2-(1H-pyrrol-2-ylmethyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-one | C30H45N3O4

(4aS,9R,15aR)-9-Hydroxy-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyl-2-(1H-pyrrol-2-ylmethyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-one

  • Molecular FormulaC30H45N3O4
  • Average mass511.696 Da
  • Monoisotopic mass511.341003 Da
  • ChemSpider ID68152037

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aS,9R,15aR)-9-Hydroxy-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyl-2-(1H-pyrrol-2-ylmethyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-on [German] [ACD/IUPAC Name]
(4aS,9R,15aR)-9-Hydroxy-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyl-2-(1H-pyrrol-2-ylmethyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-one [ACD/IUPAC Name]
(4aS,9R,15aR)-9-Hydroxy-7-[2-(4-méthoxyphényl)éthyl]-10,10-diméthyl-2-(1H-pyrrol-2-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, tetradecahydro-9-hydroxy-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyl-2-(1H-pyrrol-2-ylmethyl)-, (4aS,9R,15aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 692.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 372.6±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 146.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 5.27
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 28.07
ACD/KOC (pH 7.4): 143.75
Polar Surface Area: 78 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 466.6±3.0 cm3

Click to predict properties on the Chemicalize site


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