ChemSpider 2D Image | (9S,12S,15S,17aR)-15-[(2S)-2-Butanyl]-17a-hydroxy-12-isopropyl-9,10,13-trimethyl-1-(4-methylpentanoyl)dodecahydro-1H-pyrrolo[2,3-l][1,4,7,10]tetraazacyclohexadecine-4,8,11,14,17(5H)-pentone | C30H51N5O7

(9S,12S,15S,17aR)-15-[(2S)-2-Butanyl]-17a-hydroxy-12-isopropyl-9,10,13-trimethyl-1-(4-methylpentanoyl)dodecahydro-1H-pyrrolo[2,3-l][1,4,7,10]tetraazacyclohexadecine-4,8,11,14,17(5H)-pentone

  • Molecular FormulaC30H51N5O7
  • Average mass593.755 Da
  • Monoisotopic mass593.378845 Da
  • ChemSpider ID84451384

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(9S,12S,15S,17aR)-15-[(2S)-2-Butanyl]-17a-hydroxy-12-isopropyl-9,10,13-trimethyl-1-(4-methylpentanoyl)dodecahydro-1H-pyrrolo[2,3-l][1,4,7,10]tetraazacyclohexadecin-4,8,11,14,17(5H)-penton [German] [ACD/IUPAC Name]
(9S,12S,15S,17aR)-15-[(2S)-2-Butanyl]-17a-hydroxy-12-isopropyl-9,10,13-trimethyl-1-(4-methylpentanoyl)dodecahydro-1H-pyrrolo[2,3-l][1,4,7,10]tetraazacyclohexadecine-4,8,11,14,17(5H)-pentone [ACD/IUPAC Name]
(9S,12S,15S,17aR)-15-[(2S)-2-Butanyl]-17a-hydroxy-12-isopropyl-9,10,13-triméthyl-1-(4-méthylpentanoyl)dodécahydro-1H-pyrrolo[2,3-l][1,4,7,10]tétraazacyclohexadécine-4,8,11,14,17(5H)-pentone [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-l][1,4,7,10]tetraazacyclohexadecine-4,8,11,14,17(5H)-pentone, dodecahydro-17a-hydroxy-9,10,13-trimethyl-12-(1-methylethyl)-1-(4-methyl-1-oxopentyl)-15-[(1S)-1-methylpropyl]-, (9S,12S,15 S,17aR)- [ACD/Index Name]
2503-26-6 [RN]
Cyclo[N-methyl-L-alanyl-β-alanyl-(2R)-2-hydroxy-4-methylpentanoyl-L-prolyl-L-isoleucyl-N-methyl-L-valyl]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 851.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.7±6.0 kJ/mol
Flash Point: 468.7±34.3 °C
Index of Refraction: 1.495
Molar Refractivity: 156.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.50
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 36.47
Polar Surface Area: 156 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 535.9±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement