ChemSpider 2D Image | [(1S,2R,3R,4S,5S)-4-Amino-3-[(dimethylcarbamoyl)amino]-5-[(3-glycoloylphenyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate | C28H38N4O9

[(1S,2R,3R,4S,5S)-4-Amino-3-[(dimethylcarbamoyl)amino]-5-[(3-glycoloylphenyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate

  • Molecular FormulaC28H38N4O9
  • Average mass574.623 Da
  • Monoisotopic mass574.263855 Da
  • ChemSpider ID114041

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

[(1S,2R,3R,4S,5S)-4-Amino-3-[(dimethylcarbamoyl)amino]-5-[(3-glycoloylphenyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate [ACD/IUPAC Name]
[(1S,2R,3R,4S,5S)-4-Amino-3-[(dimethylcarbamoyl)amino]-5-[(3-glycoloylphenyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl-2-hydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
2-Hydroxy-6-méthylbenzoate de [(1S,2R,3R,4S,5S)-4-amino-3-[(diméthylcarbamoyl)amino]-1,2-dihydroxy-5-{[3-(2-hydroxyacétyl)phényl]amino}-3-(1-hydroxyéthyl)-2-méthylcyclopentyl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-6-methyl-, [(1S,2R,3R,4S,5S)-4-amino-3-[[(dimethylamino)carbonyl]amino]-1,2-dihydroxy-5-[[3-(2-hydroxyacetyl)phenyl]amino]-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl ester [ACD/Index Name]
104820-97-5 [RN]
8''-Hydroxypactamycin
8'-HYDROXYPACTAMYCIN
Benzoic acid, 2-hydroxy-6-methyl-, (4-amino-3-(((dimethylamino)carbonyl)amino)-1,2-dihydroxy-5-((3-(hydroxyacetyl)phenyl)amino)-3-(1-hydroxyethyl)-2-methylcyclopentyl)methyl ester, (1S-(1α,2β,3α,3(R*),4α,5β))-
Benzoic acid, 2-hydroxy-6-methyl-, (5-((3-(hydroxyacetyl)phenyl)amino)-4-amino-3-(((dimethylamino)carbonyl)amino)-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl)methyl ester, (1S-(1-α,2-β,3-α,3(R*),4-α,5-β))-

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

PD 118309 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 817.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.6±3.0 kJ/mol
Flash Point: 448.2±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 148.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -1.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.06
Polar Surface Area: 215 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 80.3±5.0 dyne/cm
Molar Volume: 400.9±5.0 cm3

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