ChemSpider 2D Image | (1S,3R,4R,5R,6R,8S,10R,11R,12R,13R,15R,29R,30R,31R,33R)-4,5,11,12-Tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl
]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0~3,8~.0~10,15~]tritriacont-33-yl (2E)-2-methyl-2-butenoate (non-preferred name) | C45H76O20

(1S,3R,4R,5R,6R,8S,10R,11R,12R,13R,15R,29R,30R,31R,33R)-4,5,11,12-Tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl ]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacont-33-yl (2E)-2-methyl-2-butenoate (non-preferred name)

  • Molecular FormulaC45H76O20
  • Average mass937.073 Da
  • Monoisotopic mass936.492981 Da
  • ChemSpider ID24713282
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 20 of 21 defined stereocentres


More details:






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

(1S,3R,4R,5R,6R,8S,10R,11R,12R,13R,15R,29R,30R,31R,33R)-4,5,11,12-Tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl ;]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacont-33-yl (2E)-2-methyl-2-butenoate (non-preferred name) [ACD/IUPAC Name]
(1S,3R,4R,5R,6R,8S,10R,11R,12R,13R,15R,29R,30R,31R,33R)-4,5,11,12-Tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl ;]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacont-33-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1S,3R,4R,5R,6R,8S,10R,11R,12R,13R,15R,29R,30R,31R,33R)-4,5,11,12-tétrahydroxy-6-(hydroxyméthyl)-13,31-diméthyl-27-oxo-17-pentyl-30-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-m ;éthyltétrahydro-2H-pyran-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatétracyclo[27.3.1.03,8.010,15]tritriacont-33-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506833/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1034.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 171.3±6.0 kJ/mol
Flash Point: 294.8±27.8 °C
Index of Refraction: 1.567
Molar Refractivity: 229.4±0.4 cm3
#H bond acceptors: 20
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 10.48
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16725.22
ACD/KOC (pH 5.5): 36700.90
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16724.99
ACD/KOC (pH 7.4): 36700.38
Polar Surface Area: 288 Å2
Polarizability: 90.9±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 701.6±5.0 cm3

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