ChemSpider 2D Image | (2R,3S,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-2-[(1S,2R)-3-{[(2S,3S,4R)-5-{[(2R,3S)-1-({2-[4-({3-[(4-Aminobutyl)amino]propyl}carbamoyl)-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)-3-hydroxy-1-oxo-2-butanyl]amino}-
3-hydroxy-4-methyl-5-oxo-2-pentanyl]amino}-2-[({2-[(1R)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-6-imino-5-methyl-1,6-dihydro-4-pyrimidinyl}carbonyl)amino]-1-(1H-imidazol-5-yl)-3-o
xopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name) | C57H89N19O21S2

(2R,3S,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-2-[(1S,2R)-3-{[(2S,3S,4R)-5-{[(2R,3S)-1-({2-[4-({3-[(4-Aminobutyl)amino]propyl}carbamoyl)-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)-3-hydroxy-1-oxo-2-butanyl]amino}- 3-hydroxy-4-methyl-5-oxo-2-pentanyl]amino}-2-[({2-[(1R)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-6-imino-5-methyl-1,6-dihydro-4-pyrimidinyl}carbonyl)amino]-1-(1H-imidazol-5-yl)-3-o xopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name)

  • Molecular FormulaC57H89N19O21S2
  • Average mass1440.561 Da
  • Monoisotopic mass1439.592163 Da
  • ChemSpider ID59701011
  • defined stereocentres - 19 of 19 defined stereocentres


More details:






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

Pingyangmycin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.747
Molar Refractivity: 336.6±0.5 cm3
#H bond acceptors: 40
#H bond donors: 28
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 3
ACD/LogP: -4.34
ACD/LogD (pH 5.5): -12.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 718 Å2
Polarizability: 133.4±0.5 10-24cm3
Surface Tension: 80.4±7.0 dyne/cm
Molar Volume: 828.8±7.0 cm3

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