ChemSpider 2D Image | (1S,5R)-5-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-Acetoxy-2-pentenoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methyl-1,3-pentadien-1-yl}-1,5-anhydro-1-(carboxymethyl)-3-C-(chloromethyl)-2-deoxy -D-erythro-pentitol | C28H42ClNO9

(1S,5R)-5-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-Acetoxy-2-pentenoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methyl-1,3-pentadien-1-yl}-1,5-anhydro-1-(carboxymethyl)-3-C-(chloromethyl)-2-deoxy -D-erythro-pentitol

  • Molecular FormulaC28H42ClNO9
  • Average mass572.087 Da
  • Monoisotopic mass571.254822 Da
  • ChemSpider ID29420242

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,5R)-5-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-Acetoxy-2-pentenoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methyl-1,3-pentadien-1-yl}-1,5-anhydro-1-(carboxymethyl)-3-C-(chlormethyl)-2-desoxy -D-erythro-pentitol [German] [ACD/IUPAC Name]
(1S,5R)-5-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-Acetoxy-2-pentenoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methyl-1,3-pentadien-1-yl}-1,5-anhydro-1-(carboxymethyl)-3-C-(chloromethyl)-2-deoxy -D-erythro-pentitol [ACD/IUPAC Name]
(1S,5R)-5-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-Acétoxy-2-pentenoyl]amino}-3,6-diméthyltétrahydro-2H-pyran-2-yl]-3-méthyl-1,3-pentadién-1-yl}-1,5-anhydro-1-(carboxyméthyl)-3-C-(chlorométhyl)-2-désox y-D-érythro-pentitol [French] [ACD/IUPAC Name]
D-arabino-Heptonic acid, 7-C-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(2Z,4S)-4-(acetyloxy)-1-oxo-2-penten-1-yl]amino]tetrahydro-3,6-dimethyl-2H-pyran-2-yl]-3-methyl-1,3-pentadien-1-yl]-3,7-anhydro-5-C-(chlorome thyl)-2,4-dideoxy-, (7R)- [ACD/Index Name]
Thailanstatin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 768.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.5±6.0 kJ/mol
Flash Point: 418.3±32.9 °C
Index of Refraction: 1.555
Molar Refractivity: 145.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 21.75
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 453.5±5.0 cm3

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