ChemSpider 2D Image | {(1S,2R,3S,4S,5S)-5-[(3-Acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate | C28H38N4O7

{(1S,2R,3S,4S,5S)-5-[(3-Acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate

  • Molecular FormulaC28H38N4O7
  • Average mass542.624 Da
  • Monoisotopic mass542.274048 Da
  • ChemSpider ID2324983

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(1S,2R,3S,4S,5S)-5-[(3-Acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate [ACD/IUPAC Name]
{(1S,2R,3S,4S,5S)-5-[(3-Acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl}methyl-2-hydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
2-Hydroxy-6-méthylbenzoate de {(1S,2R,3S,4S,5S)-5-[(3-acétylphényl)amino]-4-amino-3-[(diméthylcarbamoyl)amino]-3-éthyl-1,2-dihydroxy-2-méthylcyclopentyl}méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-6-methyl-, [(1S,2R,3S,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl]methyl ester [ACD/Index Name]
104820-96-4 [RN]
11005-94-0 [RN]
7-Deoxypactamycin
Benzoic acid, 2-hydroxy-6-methyl-, (5-((3-acetylphenyl)amino)-4-amino-3-(((dimethylamino)carbonyl)amino)-1,2-dihydroxy-3-ethyl-2-methylcyclopentyl)methyl ester, (1S-(1-α,2-β,3-α,4-α,5-β))-
BENZOIC ACID,2-HYDROXY-6-METHYL-,[(1S,2R,3S,4S,5S)-5-[(3-ACETYLPHENYL)AMINO]-4-AMINO-3-[[(DIMETHYLAMINO)CARBONYL]AMINO]-3-ETHYL-1,2-DIHYDROXY-2-METHYLCYCLOPENTYL]METHYLESTER
Cranomycin

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

PD 113618 [DBID]
PD-113618 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 749.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 406.8±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 145.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.53
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 22.70
ACD/KOC (pH 7.4): 192.60
Polar Surface Area: 174 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 405.8±5.0 cm3

Click to predict properties on the Chemicalize site


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