ChemSpider 2D Image | (5S)-3-O-[(2E)-3-Carboxy-2-propenoyl]-2,4-dideoxy-1-C-{(2S,3S,4R)-4-[(2S,3R,4Z,6Z,9R,10R,11R,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,1 4,16-tetraen-2-yl]-3-hydroxy-2-pentanyl}-4,5-dimethyl-alpha-D-erythro-pentopyranose | C41H64O13

(5S)-3-O-[(2E)-3-Carboxy-2-propenoyl]-2,4-dideoxy-1-C-{(2S,3S,4R)-4-[(2S,3R,4Z,6Z,9R,10R,11R,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,1 4,16-tetraen-2-yl]-3-hydroxy-2-pentanyl}-4,5-dimethyl-α-D-erythro-pentopyranose

  • Molecular FormulaC41H64O13
  • Average mass764.939 Da
  • Monoisotopic mass764.434692 Da
  • ChemSpider ID79715667

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(5S)-3-O-[(2E)-3-Carboxy-2-propenoyl]-2,4-dideoxy-1-C-{(2S,3S,4R)-4-[(2S,3R,4Z,6Z,9R,10R,11R,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,1 ;4,16-tetraen-2-yl]-3-hydroxy-2-pentanyl}-4,5-dimethyl-α-D-erythro-pentopyranose [ACD/IUPAC Name]
(5S)-3-O-[(2E)-3-Carboxy-2-propenoyl]-2,4-didesoxy-1-C-{(2S,3S,4R)-4-[(2S,3R,4Z,6Z,9R,10R,11R,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6, ;14,16-tetraen-2-yl]-3-hydroxy-2-pentanyl}-4,5-dimethyl-α-D-erythro-pentopyranose [German] [ACD/IUPAC Name]
(5S)-3-O-[(2E)-3-Carboxy-2-propenoyl]-2,4-didésoxy-1-C-{(2S,3S,4R)-4-[(2S,3R,4Z,6Z,9R,10R,11R,12R,13R,14Z,16E)-11-éthyl-10,12-dihydroxy-3,17-diméthoxy-7,9,13,15-tétraméthyl-18-oxooxacyclooctadéca-4,6, ;14,16-tétraén-2-yl]-3-hydroxy-2-pentanyl}-4,5-diméthyl-α-D-érythro-pentopyranose [French] [ACD/IUPAC Name]
α-D-erythro-Pentopyranose, 3-O-[(2E)-3-carboxy-1-oxo-2-propen-1-yl]-2,4-dideoxy-1-C-[(1S,2S,3R)-3-[(2S,3R,4Z,6Z,9R,10R,11R,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetram ethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-2-hydroxy-1-methylbutyl]-4-methyl-5-C-methyl-, (5S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 887.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.5±6.0 kJ/mol
Flash Point: 258.6±27.8 °C
Index of Refraction: 1.549
Molar Refractivity: 203.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 3.93
ACD/KOC (pH 5.5): 21.66
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 80.5±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 638.8±5.0 cm3

Click to predict properties on the Chemicalize site


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