Found 1 result

Search term: MF = 'C_{130}H_{219}N_{43}O_{42}'
ChemSpider 2D Image | (4S)-5-[[(1R)-1-[[(1R)-2-[[(1S)-1-[[(1R)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1R)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[2-[[(1S)-1-[[(1R)-1-carboxy-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoic acid | C130H219N43O42

(4S)-5-[[(1R)-1-[[(1R)-2-[[(1S)-1-[[(1R)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1R)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[2-[[(1S)-1-[[(1R)-1-carboxy-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoic acid

  • Molecular FormulaC130H219N43O42
  • Average mass3056.393 Da
  • Monoisotopic mass3054.632324 Da
  • ChemSpider ID28475373

  • defined stereocentres - 27 of 27 defined stereocentres

More details:

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The Merck Index Online

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Secretin

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 748.1±0.5 cm3
#H bond acceptors: 85
#H bond donors: 59
#Freely Rotating Bonds: 109
#Rule of 5 Violations: 3
ACD/LogP: -6.89
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 1416 Å2
Polarizability: 296.6±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 2031.7±7.0 cm3

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