ChemSpider 2D Image | (3S)-N~2~-[(2R,3R,4S)-7-[(Diaminomethylene)amino]-2,3-dihydroxy-4-({N-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]-D-alanyl}amino)heptanoyl]-3-methyl-D-glutaminyl-D-allothreonine | C31H58N8O11

(3S)-N2-[(2R,3R,4S)-7-[(Diaminomethylene)amino]-2,3-dihydroxy-4-({N-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]-D-alanyl}amino)heptanoyl]-3-methyl-D-glutaminyl-D-allothreonine

  • Molecular FormulaC31H58N8O11
  • Average mass718.839 Da
  • Monoisotopic mass718.422485 Da
  • ChemSpider ID17259994

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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(3S)-N2-[(2R,3R,4S)-7-[(Diaminomethylen)amino]-2,3-dihydroxy-4-({N-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]-D-alanyl}amino)heptanoyl]-3-methyl-D-glutaminyl-D-allothreonin [German] [ACD/IUPAC Name]
(3S)-N2-[(2R,3R,4S)-7-[(Diaminomethylene)amino]-2,3-dihydroxy-4-({N-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]-D-alanyl}amino)heptanoyl]-3-methyl-D-glutaminyl-D-allothreonine [ACD/IUPAC Name]
(3S)-N2-[(2R,3R,4S)-7-[(Diaminométhylène)amino]-2,3-dihydroxy-4-({N-[(2R,3R,4R)-3-hydroxy-2,4,6-triméthylheptanoyl]-D-alanyl}amino)heptanoyl]-3-méthyl-D-glutaminyl-D-allothréonine [French] [ACD/IUPAC Name]
callipeltin J

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 174.5±0.5 cm3
#H bond acceptors: 19
#H bond donors: 15
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -4.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 342 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 508.0±7.0 cm3

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