ChemSpider 2D Image | tubulysin D | C43H65N5O9S

tubulysin D

  • Molecular FormulaC43H65N5O9S
  • Average mass828.069 Da
  • Monoisotopic mass827.450317 Da
  • ChemSpider ID13076715

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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(2S,4R)-4-{[(2-{(1R,3R)-1-Acetoxy-4-methyl-3-[{[(3-methylbutanoyl)oxy]methyl}(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpent anoic acid [ACD/IUPAC Name]
(2S,4R)-4-{[(2-{(1R,3R)-1-Acetoxy-4-methyl-3-[{[(3-methylbutanoyl)oxy]methyl}(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpent ansäure [German] [ACD/IUPAC Name]
Acide (2S,4R)-4-{[(2-{(1R,3R)-1-acétoxy-4-méthyl-3-[{[(3-méthylbutanoyl)oxy]méthyl}(N-{[(2R)-1-méthyl-2-pipéridinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-méthyl-5-phén ylpentanoïque [French] [ACD/IUPAC Name]
Epothilone B
Pentanoic acid, 4-[[[2-[(1R,3R)-1-(acetyloxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]carbonyl]amino]-1-oxopentyl][(3-methyl-1-oxobutoxy)methyl]amino]pentyl]-4-thiazolyl]carbony l]amino]-2-methyl-5-phenyl-, (2S,4R)- [ACD/Index Name]
tubulysin D
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
309935-57-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455213/
TUBULYSIN A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 950.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.9±3.0 kJ/mol
Flash Point: 528.6±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 223.0±0.3 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 30.99
ACD/KOC (pH 5.5): 79.92
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 26.52
ACD/KOC (pH 7.4): 68.39
Polar Surface Area: 213 Å2
Polarizability: 88.4±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 707.5±3.0 cm3

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