ChemSpider 2D Image | (5R,6E,8E,10E,13S,14S,15R,16E)-15,22,24-Trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl N-(cyclohexylcarbonyl)-D-alaninate | C36H50N2O8

(5R,6E,8E,10E,13S,14S,15R,16E)-15,22,24-Trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl N-(cyclohexylcarbonyl)-D-alaninate

  • Molecular FormulaC36H50N2O8
  • Average mass638.791 Da
  • Monoisotopic mass638.356689 Da
  • ChemSpider ID4945126

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5R,6E,8E,10E,13S,14S,15R,16E)-15,22,24-Trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl N-(cyclohexylcarbonyl)-D-alaninate [ACD/IUPAC Name]
(5R,6E,8E,10E,13S,14S,15R,16E)-15,22,24-Trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl-N-(cyclohexylcarbonyl)-D-alaninat [German] [ACD/IUPAC Name]
D-Alanine, N-(cyclohexylcarbonyl)-, (5R,6E,8E,10E,13S,14S,15R,16E)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl ester [ACD/Index Name]
N-(Cyclohexylcarbonyl)-D-alaninate de (5R,6E,8E,10E,13S,14S,15R,16E)-15,22,24-trihydroxy-5-méthoxy-14,16-diméthyl-3-oxo-2-azabicyclo[18.3.1]tétracosa-1(24),6,8,10,16,20,22-heptaén-13-yle [French] [ACD/IUPAC Name]
82189-04-6 [RN]
D-Alanine, N-(cyclohexylcarbonyl)-, 11-ester with 20,23-didehydro-20,23-dideoxo-20,23-dihydroxyansatrienol A
Mycotrienin II

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

Density: 1.2±0.1 g/cm3
Boiling Point: 834.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.1±3.0 kJ/mol
Flash Point: 458.5±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 176.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2610.01
ACD/KOC (pH 5.5): 9709.97
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2604.27
ACD/KOC (pH 7.4): 9688.62
Polar Surface Area: 154 Å2
Polarizability: 70.0±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 524.2±5.0 cm3

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