ChemSpider 2D Image | Pactamycin | C28H38N4O8

Pactamycin

  • Molecular FormulaC28H38N4O8
  • Average mass558.623 Da
  • Monoisotopic mass558.268982 Da
  • ChemSpider ID4451151

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

{(1S,2R,3R,4S,5S)-5-[(3-Acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate [ACD/IUPAC Name]
{(1S,2R,3R,4S,5S)-5-[(3-Acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl}methyl-2-hydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
23668-11-3 [RN]
2-Hydroxy-6-méthylbenzoate de {(1S,2R,3R,4S,5S)-5-[(3-acétylphényl)amino]-4-amino-3-[(diméthylcarbamoyl)amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyéthyl]-2-méthylcyclopentyl}méthyle [French] [ACD/IUPAC Name]
2-Hydroxy-6-methylbenzoic acid [(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl ester
Benzoic acid, 2-hydroxy-6-methyl-, [(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl ester [ACD/Index Name]
MFCD00158126
Pactamycin
PNU-0015800
[(1S,2R,3R,4S,5S)-4-amino-3-(dimethylcarbamoylamino)-5-[(3-ethanoylphenyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methyl-cyclopentyl]methyl 2-hydroxy-6-methyl-benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

18P04J5471 [DBID]
U 15800 [DBID]
U-15800 [DBID]
NSC 52947 [DBID]
NSC52947 [DBID]
UNII:18P04J5471 [DBID]
UNII-18P04J5471 [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: 784.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 428.1±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 146.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.16
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.99
Polar Surface Area: 195 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 403.7±5.0 cm3

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