Deprecated ChemSpider Record

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ChemSpider 2D Image | 4,5-Dihydroxy-2-methyl-6-({4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0~3,8~.0~10,15~]tritriacont-3 0-yl}oxy)tetrahydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate | C50H84O21

4,5-Dihydroxy-2-methyl-6-({4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacont-3 0-yl}oxy)tetrahydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC50H84O21
  • Average mass1021.189 Da
  • Monoisotopic mass1020.550537 Da
  • ChemSpider ID4947958

  • Double-bond stereo - Double-bond stereo

More details:

Date of deprecation: 12:03, Dec 22, 2016
Reason for deprecation: Deprecate record: Missing all stereochemistry.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(2E)-2-Méthyl-2-buténoate de 4,5-dihydroxy-2-méthyl-6-({4,5,11,12-tétrahydroxy-6-(hydroxyméthyl)-13,31-diméthyl-33-[(2-méthylbutanoyl)oxy]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatétracyclo[27.3.1. ;03,8.010,15]tritriacont-30-yl}oxy)tétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
4,5-Dihydroxy-2-methyl-6-({4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacont-3 0-yl}oxy)tetrahydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
4,5-Dihydroxy-2-methyl-6-({4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacont-3 0-yl}oxy)tetrahydro-2H-pyran-3-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1056.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 175.0±6.0 kJ/mol
Flash Point: 291.9±27.8 °C
Index of Refraction: 1.555
Molar Refractivity: 252.8±0.4 cm3
#H bond acceptors: 21
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 12.05
ACD/LogD (pH 5.5): 7.10
ACD/BCF (pH 5.5): 146816.63
ACD/KOC (pH 5.5): 173762.06
ACD/LogD (pH 7.4): 7.10
ACD/BCF (pH 7.4): 146813.56
ACD/KOC (pH 7.4): 173758.44
Polar Surface Area: 294 Å2
Polarizability: 100.2±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 787.3±5.0 cm3

Click to predict properties on the Chemicalize site


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