ChemSpider 2D Image | Tunicamycin X | C40H66N4O16

Tunicamycin X

  • Molecular FormulaC40H66N4O16
  • Average mass858.969 Da
  • Monoisotopic mass858.447388 Da
  • ChemSpider ID16736079

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 15 defined stereocentres

More details:

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

(2Z)-N-[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4S,5R,6S)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{2-[(3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-15-methylhexadec-2-enamide (non-preferred name)
(2Z)-N-[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4S,5R,6S)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{2-[(3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahy dro-2-furanyl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-15-methyl-2-hexadecenamid [German] [ACD/IUPAC Name]
(2Z)-N-[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4S,5R,6S)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{2-[(3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahy dro-2-furanyl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-15-methyl-2-hexadecenamide [ACD/IUPAC Name]
(2Z)-N-[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4S,5R,6S)-3-Acétamido-4,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-6-{2-[(3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytétrahy dro-2-furanyl]-2-hydroxyéthyl}-4,5-dihydroxytétrahydro-2H-pyran-3-yl]-15-méthyl-2-hexadécénamide [French] [ACD/IUPAC Name]
Tunicamycin X
(2Z)-N-[(2S,3R,4R,5R,6R)-6-{2-[(3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl]-15-methylhexadec-2-enamide
Tunicamycin

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: 1.607
Molar Refractivity: 213.1±0.4 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.22
ACD/KOC (pH 5.5): 128.69
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.16
ACD/KOC (pH 7.4): 127.43
Polar Surface Area: 306 Å2
Polarizability: 84.5±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 617.4±5.0 cm3

Click to predict properties on the Chemicalize site


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