ChemSpider 2D Image | N~2~-[(2E)-6-Amino-2-{[(1Z)-1,3-dihydroxy-2-({1-[hydroxy(5-hydroxy-3H-pyrrol-2-yl)methyl]prolyl}amino)-1-propen-1-yl]imino}-1-hydroxyhexyl]-N-[(8E,10Z,17E,19Z)-17-benzyl-14-sec-butyl-5-carbamoyl-7,10, 16,19-tetrahydroxy-8-isobutyl-13-oxo-2-thia-6,9,12,15,18-pentaazahenicosa-8,10,17,19-tetraen-20-yl]-alpha-asparagine | C54H85N13O15S

N2-[(2E)-6-Amino-2-{[(1Z)-1,3-dihydroxy-2-({1-[hydroxy(5-hydroxy-3H-pyrrol-2-yl)methyl]prolyl}amino)-1-propen-1-yl]imino}-1-hydroxyhexyl]-N-[(8E,10Z,17E,19Z)-17-benzyl-14-sec-butyl-5-carbamoyl-7,10, 16,19-tetrahydroxy-8-isobutyl-13-oxo-2-thia-6,9,12,15,18-pentaazahenicosa-8,10,17,19-tetraen-20-yl]-α-asparagine

  • Molecular FormulaC54H85N13O15S
  • Average mass1188.396 Da
  • Monoisotopic mass1187.600830 Da
  • ChemSpider ID95637114

More details:

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

N2-[(2E)-6-Amino-2-{[(1Z)-1,3-dihydroxy-2-({1-[hydroxy(5-hydroxy-3H-pyrrol-2-yl)methyl]prolyl}amino)-1-propen-1-yl]imino}-1-hydroxyhexyl]-N-[(8E,10Z,17E,19Z)-17-benzyl-14-sec-butyl-5-carbamoyl-7,10, 16,19-tetrahydroxy-8-isobutyl-13-oxo-2-thia-6,9,12,15,18-pentaazahenicosa-8,10,17,19-tetraen-20-yl]-α-asparagin [German] [ACD/IUPAC Name]
N2-[(2E)-6-Amino-2-{[(1Z)-1,3-dihydroxy-2-({1-[hydroxy(5-hydroxy-3H-pyrrol-2-yl)methyl]prolyl}amino)-1-propen-1-yl]imino}-1-hydroxyhexyl]-N-[(8E,10Z,17E,19Z)-17-benzyl-14-sec-butyl-5-carbamoyl-7,10, 16,19-tetrahydroxy-8-isobutyl-13-oxo-2-thia-6,9,12,15,18-pentaazahenicosa-8,10,17,19-tetraen-20-yl]-α-asparagine [ACD/IUPAC Name]
N2-[(2E)-6-Amino-2-{[(1Z)-1,3-dihydroxy-2-({1-[hydroxy(5-hydroxy-3H-pyrrol-2-yl)méthyl]prolyl}amino)-1-propén-1-yl]imino}-1-hydroxyhexyl]-N-[(8E,10Z,17E,19Z)-17-benzyl-14-sec-butyl-5-carbamoyl-7,10, 16,19-tétrahydroxy-8-isobutyl-13-oxo-2-thia-6,9,12,15,18-pentaazahénicosa-8,10,17,19-tétraén-20-yl]-α-asparagine [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1319.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 207.8±3.0 kJ/mol
Flash Point: 751.5±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 301.6±0.5 cm3
#H bond acceptors: 28
#H bond donors: 20
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 11.23
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 2.07
ACD/KOC (pH 7.4): 7.95
Polar Surface Area: 490 Å2
Polarizability: 119.6±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 831.5±7.0 cm3

Click to predict properties on the Chemicalize site


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