ChemSpider 2D Image | (1Z,2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-4,5-Dihydroxy-3-[(E)-(1-hydroxyethylidene)amino]-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1( 2H)-pyrimidinyl)tetrahydro-2-furanyl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-2-heptadecenimidic acid (non-preferred name) | C40H66N4O16

(1Z,2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-4,5-Dihydroxy-3-[(E)-(1-hydroxyethylidene)amino]-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1( 2H)-pyrimidinyl)tetrahydro-2-furanyl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-2-heptadecenimidic acid (non-preferred name)

  • Molecular FormulaC40H66N4O16
  • Average mass858.969 Da
  • Monoisotopic mass858.447388 Da
  • ChemSpider ID58837819

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1Z,2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-4,5-Dihydroxy-3-[(E)-(1-hydroxyethyliden)amino]-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1(2 H)-pyrimidinyl)tetrahydro-2-furanyl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-2-heptadecenimidsäure (non-preferred name) [German] [ACD/IUPAC Name]
(1Z,2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-4,5-Dihydroxy-3-[(E)-(1-hydroxyethylidene)amino]-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1( 2H)-pyrimidinyl)tetrahydro-2-furanyl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-2-heptadecenimidic acid (non-preferred name) [ACD/IUPAC Name]
Acide (1Z,2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(E)-(1-hydroxyéthylidène)amino]-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-6-{2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2- oxo-1(2H)-pyrimidinyl)tétrahydro-2-furanyl]-2-hydroxyéthyl}-4,5-dihydroxytétrahydro-2H-pyran-3-yl]-2-heptadécénimidique (non-preferred name) [French] [ACD/IUPAC Name]
tunicamycin D1

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1069.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 177.4±6.0 kJ/mol
Flash Point: 600.8±37.1 °C
Index of Refraction: 1.630
Molar Refractivity: 205.2±0.5 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 4
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.40
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.25
Polar Surface Area: 317 Å2
Polarizability: 81.4±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 576.5±7.0 cm3

Click to predict properties on the Chemicalize site


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