ChemSpider 2D Image | (2S,4S)-N-{(4S,17S,20S,26S,29S,31S)-33-Hydroxy-26-[(1R)-1-hydroxy-2-methylpropyl]-17,20-diisobutyl-2,4,11,11,14,14,23,23,31-nonamethyl-6,10,13,16,19,22,25,28,35-nonaoxo-2,5,9,12,15,18,21,24,27-nonaaza heptatriacontan-29-yl}-4-methyl-1-[(2E,4S)-4-methyl-2-hexenoyl]-2-pyrrolidinecarboxamide (non-preferred name) | C62H111N11O13

(2S,4S)-N-{(4S,17S,20S,26S,29S,31S)-33-Hydroxy-26-[(1R)-1-hydroxy-2-methylpropyl]-17,20-diisobutyl-2,4,11,11,14,14,23,23,31-nonamethyl-6,10,13,16,19,22,25,28,35-nonaoxo-2,5,9,12,15,18,21,24,27-nonaaza heptatriacontan-29-yl}-4-methyl-1-[(2E,4S)-4-methyl-2-hexenoyl]-2-pyrrolidinecarboxamide (non-preferred name)

  • Molecular FormulaC62H111N11O13
  • Average mass1218.611 Da
  • Monoisotopic mass1217.836304 Da
  • ChemSpider ID24721542

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2S,4S)-N-{(4S,17S,20S,26S,29S,31S)-33-Hydroxy-26-[(1R)-1-hydroxy-2-methylpropyl]-17,20-diisobutyl-2,4,11,11,14,14,23,23,31-nonamethyl-6,10,13,16,19,22,25,28,35-nonaoxo-2,5,9,12,15,18,21,24,27-nonaaza heptatriacontan-29-yl}-4-methyl-1-[(2E,4S)-4-methyl-2-hexenoyl]-2-pyrrolidinecarboxamide (non-preferred name) [ACD/IUPAC Name]
N-[33-Hydroxy-26-(1-hydroxy-2-methylpropyl)-17,20-diisobutyl-2,4,11,11,14,14,23,23,31-nonamethyl-6,10,13,16,19,22,25,28,35-nonaoxo-2,5,9,12,15,18,21,24,27-nonaazaheptatriacontan-29-yl]-4-methyl-1-[(2E )-4-methyl-2-hexenoyl]-2-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-[33-Hydroxy-26-(1-hydroxy-2-méthylpropyl)-17,20-diisobutyl-2,4,11,11,14,14,23,23,31-nonaméthyl-6,10,13,16,19,22,25,28,35-nonaoxo-2,5,9,12,15,18,21,24,27-nonaazaheptatriacontan-29-yl]-4-méthyl-1-[(2E )-4-méthyl-2-hexenoyl]-2-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
GNF-PF-1112
Leucinostatin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1408.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 240.8±6.0 kJ/mol
Flash Point: 805.3±34.3 °C
Index of Refraction: 1.516
Molar Refractivity: 329.5±0.3 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 3
ACD/LogP: 3.46
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.79
ACD/KOC (pH 7.4): 26.64
Polar Surface Area: 343 Å2
Polarizability: 130.6±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 1091.1±3.0 cm3

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