ChemSpider 2D Image | (2S,3R,4R,5S,6S)-2-{[(3E,5E,9E,13E,15E)-12-{[(2R,3S,4S,5S)-4,5-Dihydroxy-3-(isobutyryloxy)-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxooxacy clooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-5-hydroxy-3-methoxy-6-methyltetrahydro-2H-pyran-4-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate | C52H74Cl2O18

(2S,3R,4R,5S,6S)-2-{[(3E,5E,9E,13E,15E)-12-{[(2R,3S,4S,5S)-4,5-Dihydroxy-3-(isobutyryloxy)-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxooxacy clooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-5-hydroxy-3-methoxy-6-methyltetrahydro-2H-pyran-4-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

  • Molecular FormulaC52H74Cl2O18
  • Average mass1058.039 Da
  • Monoisotopic mass1056.425171 Da
  • ChemSpider ID9941294

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 14 defined stereocentres

More details:

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

(2S,3R,4R,5S,6S)-2-{[(3E,5E,9E,13E,15E)-12-{[(2R,3S,4S,5S)-4,5-Dihydroxy-3-(isobutyryloxy)-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxooxacy clooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-5-hydroxy-3-methoxy-6-methyltetrahydro-2H-pyran-4-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate [ACD/IUPAC Name]
(2S,3R,4R,5S,6S)-2-{[(3E,5E,9E,13E,15E)-12-{[(2R,3S,4S,5S)-4,5-Dihydroxy-3-(isobutyryloxy)-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxooxacy clooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-5-hydroxy-3-methoxy-6-methyltetrahydro-2H-pyran-4-yl-3,5-dichlor-2-ethyl-4,6-dihydroxybenzoat [German] [ACD/IUPAC Name]
3,5-Dichloro-2-éthyl-4,6-dihydroxybenzoate de (2S,3R,4R,5S,6S)-2-{[(3E,5E,9E,13E,15E)-12-{[(2R,3S,4S,5S)-4,5-dihydroxy-3-(isobutyryloxy)-6,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-11-éthyl-8-hydroxy-18 -(1-hydroxyéthyl)-9,13,15-triméthyl-2-oxooxacyclooctadéca-3,5,9,13,15-pentaén-3-yl]méthoxy}-5-hydroxy-3-méthoxy-6-méthyltétrahydro-2H-pyran-4-yle [French] [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: 1042.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.8±3.0 kJ/mol
Flash Point: 584.4±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 266.6±0.4 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 10.90
ACD/LogD (pH 5.5): 9.07
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1068131.00
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 14032.04
ACD/KOC (pH 7.4): 4584.09
Polar Surface Area: 267 Å2
Polarizability: 105.7±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 790.0±5.0 cm3

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