ChemSpider 2D Image | Bottromycin A2 | C42H62N8O7S

Bottromycin A2

  • Molecular FormulaC42H62N8O7S
  • Average mass823.056 Da
  • Monoisotopic mass822.446228 Da
  • ChemSpider ID26365309
  • defined stereocentres - 8 of 8 defined stereocentres


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Bottromycin A2 [Wiki]
L-Phenylalaninamide, N-[(3S,6S,7E,14R,14aS)-6-(1,1-dimethylethyl)-1,2,3,4,5,6,9,10,12,13,14,14a-dodecahydro-14-methyl-3-(1-methylethyl)-1,4,10-trioxopyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-7-yl]- ;3-methyl-L-valyl-N-[(1R)-3-methoxy-3-oxo-1-(2-thiazolyl)propyl]-β-methyl-, (βS)- [ACD/Index Name]
N-[(3S,6S,7E,14R,14aS)-3-Isopropyl-14-methyl-6-(2-methyl-2-propanyl)-1,4,10-trioxo-1,2,3,4,5,6,9,10,12,13,14,14a-dodecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-7-yl]-3-methyl-L-valyl-(βS)- N-[(1R)-3-methoxy-3-oxo-1-(1,3-thiazol-2-yl)propyl]-β-methyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-[(3S,6S,7E,14R,14aS)-3-Isopropyl-14-methyl-6-(2-methyl-2-propanyl)-1,4,10-trioxo-1,2,3,4,5,6,9,10,12,13,14,14a-dodecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-7-yl]-3-methyl-L-valyl-(βS)- N-[(1R)-3-methoxy-3-oxo-1-(1,3-thiazol-2-yl)propyl]-β-methyl-L-phenylalaninamide [ACD/IUPAC Name]
N-[(3S,6S,7E,14R,14aS)-3-Isopropyl-14-méthyl-6-(2-méthyl-2-propanyl)-1,4,10-trioxo-1,2,3,4,5,6,9,10,12,13,14,14a-dodécahydropyrrolo[1,2-a][1,4,7,10]tétraazacyclododécin-7-yl]-3-méthyl-L-valyl-(βS)- N-[(1R)-3-méthoxy-3-oxo-1-(1,3-thiazol-2-yl)propyl]-β-méthyl-L-phénylalaninamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1056.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.1±3.0 kJ/mol
Flash Point: 592.9±34.3 °C
Index of Refraction: 1.617
Molar Refractivity: 224.6±0.5 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 51.06
ACD/KOC (pH 5.5): 258.34
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 709.16
ACD/KOC (pH 7.4): 3587.96
Polar Surface Area: 229 Å2
Polarizability: 89.0±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 642.0±7.0 cm3

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