ChemSpider 2D Image | (6R)-6-{(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}-4-C-(chloromethyl)-1,3-dideoxy-alpha-D-erythro-hex-2-ulopyr anose | C27H42ClNO8

(6R)-6-{(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}-4-C-(chloromethyl)-1,3-dideoxy-α-D-erythro-hex-2-ulopyr anose

  • Molecular FormulaC27H42ClNO8
  • Average mass544.077 Da
  • Monoisotopic mass543.259888 Da
  • ChemSpider ID4951744

  • 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

(2Z,4S)-4-(Acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)tetrahydro-3,4,6-trihydroxy-6-methyl-2H-pyran-2-yl]-3-methyl-2,4-pentadien-1-yl]tetrahydro-2,5-dimethyl-2H-pyran-3-yl]-2-pentenamide
(6R)-6-{(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}-4-C-(chlormethyl)-1,3-didesoxy-α-D-erythro-hex-2-ulopyr anose [German] [ACD/IUPAC Name]
(6R)-6-{(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}-4-C-(chloromethyl)-1,3-dideoxy-α-D-erythro-hex-2-ulopyr anose [ACD/IUPAC Name]
(6R)-6-{(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}-4-C-(chlorométhyl)-1,3-didésoxy-α-D-érythro-hex-2-ulopy ranose [French] [ACD/IUPAC Name]
146478-74-2 [RN]
α-D-erythro-2-Hexulopyranose, 6-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]-4-C-(chloromethy l)-1,3-dideoxy-, (6R)- [ACD/Index Name]
[(Z,2S)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamoyl]but-3-en-2-yl] acetate
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
FR 901463
FR901463
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NChemBio.2007.18-comp8 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 715.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.5±6.0 kJ/mol
Flash Point: 386.5±32.9 °C
Index of Refraction: 1.553
Molar Refractivity: 140.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.99
ACD/KOC (pH 5.5): 434.25
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.99
ACD/KOC (pH 7.4): 434.24
Polar Surface Area: 135 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 440.4±5.0 cm3

Click to predict properties on the Chemicalize site


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