ChemSpider 2D Image | agrochelin | C23H34N2O4S2

agrochelin

  • Molecular FormulaC23H34N2O4S2
  • Average mass466.657 Da
  • Monoisotopic mass466.195984 Da
  • ChemSpider ID24603368

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S)-3-Hydroxy-3-{(2S,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl}-2,2-dimethylpropanoic acid [ACD/IUPAC Name]
(3S)-3-Hydroxy-3-{(2S,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl}-2,2-dimethylpropansäure [German] [ACD/IUPAC Name]
4-Thiazolidinepropanoic acid, 2-[(4R)-4,5-dihydro-2-(2-hydroxy-6-pentylphenyl)-4-thiazolyl]-β-hydroxy-α,α,3-trimethyl-, (βS,2S,4R)- [ACD/Index Name]
Acide (3S)-3-hydroxy-3-{(2S,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphényl)-4,5-dihydro-1,3-thiazol-4-yl]-3-méthyl-1,3-thiazolidin-4-yl}-2,2-diméthylpropanoïque [French] [ACD/IUPAC Name]
agrochelin
(3S)-3-hydroxy-3-[(2S,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2,2-dimethylpropanoic acid
183506-66-3 [RN]
247115-74-8 [RN]
  • Miscellaneous

    • Chemical Class:

      A member of the class thiazolidines that is (3<stereo>S</stereo>)-3-hydroxy-2,2-dimethyl-3-[(4<stereo>R</stereo>)-3-methyl-1,3-thiazolidin-4-yl]propanoic acid which is substituted at position 2 by a ( 4<stereo>R</stereo>)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A cytotoxic antibiotic, it is produced by the fermentation of <ital>Agrobacterium</ital>. ChEBI CHEBI:65375
      A member of the class thiazolidines that is (3S)-3-hydroxy-2,2-dimethyl-3-[(4R)-3-methyl-1,3-thiazolidin-4-yl]propanoic acid which is substituted at position 2 by a (; 4R)-2-(2-hydroxy-6-pentylphenyl) -4,5-dihydro-1,3-thiazol-4-yl group. A cytotoxic antibiotic, it is produced by the fermentation of Agrobacterium. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65375
      A member of the class thiazolidines that is (3S)-3-hydroxy-2,2-dimethyl-3-[(4R)-3-methyl-1,3-thiazolidin-4-yl]propanoic acid which is substituted at position 2 by a (4R)-2-(2-hydroxy-6-pentylphenyl)-4 ,5-dihydro-1,3-thiazol-4-yl group. A cytotoxic antibiotic, it is produced by the fermentation of Agrobacterium. ChEBI CHEBI:65375

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

Density: 1.3±0.1 g/cm3
Boiling Point: 661.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.6±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 126.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 24.87
ACD/KOC (pH 5.5): 116.46
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 5.86
Polar Surface Area: 144 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 352.6±7.0 cm3

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