ChemSpider 2D Image | (2R,3S,4R,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-Acetoxy-16-ethyl-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}methyl)-5,9,13-trimethyl- 2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-2-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-p referred name) | C53H87NO19

(2R,3S,4R,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-Acetoxy-16-ethyl-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}methyl)-5,9,13-trimethyl- 2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-2-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-p referred name)

  • Molecular FormulaC53H87NO19
  • Average mass1042.253 Da
  • Monoisotopic mass1041.587280 Da
  • ChemSpider ID78075790

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 21 of 21 defined stereocentres

More details:

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

(2R,3S,4R,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-Acetoxy-16-ethyl-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}methyl)-5,9,13-trimethyl- 2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-2-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-p referred name) [ACD/IUPAC Name]
(2R,3S,4R,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-Acetoxy-16-ethyl-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}methyl)-5,9,13-trimethyl- 2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-2-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl-3-methylbutanoat (non-pr eferred name) [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (2R,3S,4R,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-acétoxy-16-éthyl-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-diméthoxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}méth yl)-5,9,13-triméthyl-2,10-dioxo-7-(2-oxoéthyl)oxacyclohexadéca-11,13-dién-6-yl]oxy}-4-(diméthylamino)-5-hydroxy-2-méthyltétrahydro-2H-pyran-3-yl]oxy}-2-hydroxy-2,4-diméthyltétrahydro-2H-pyran-3-yle (n on-preferred name) [French] [ACD/IUPAC 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: 999.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 165.2±6.0 kJ/mol
Flash Point: 558.2±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 266.9±0.4 cm3
#H bond acceptors: 20
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 12.81
ACD/KOC (pH 5.5): 67.17
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 435.17
ACD/KOC (pH 7.4): 2282.66
Polar Surface Area: 251 Å2
Polarizability: 105.8±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 858.2±5.0 cm3

Click to predict properties on the Chemicalize site


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