ChemSpider 2D Image | (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-Diethyl-8-hydroxy-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}oxacyclooctadeca-3,5 ,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyltetrahydro-2H-pyran-3-yl 2-ethyl-4,6-dihydroxybenzoate (non-preferred name) | C48H70O16

(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-Diethyl-8-hydroxy-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}oxacyclooctadeca-3,5 ,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyltetrahydro-2H-pyran-3-yl 2-ethyl-4,6-dihydroxybenzoate (non-preferred name)

  • Molecular FormulaC48H70O16
  • Average mass903.060 Da
  • Monoisotopic mass902.466370 Da
  • ChemSpider ID90657091

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-Diethyl-8-hydroxy-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}oxacyclooctadeca-3,5 ,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyltetrahydro-2H-pyran-3-yl 2-ethyl-4,6-dihydroxybenzoate (non-preferred name) [ACD/IUPAC Name]
(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-Diethyl-8-hydroxy-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}oxacyclooctadeca-3,5 ,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyltetrahydro-2H-pyran-3-yl-2-ethyl-4,6-dihydroxybenzoat (non-preferred name) [German] [ACD/IUPAC Name]
2-Éthyl-4,6-dihydroxybenzoate de (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diéthyl-8-hydroxy-9,13,15-triméthyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-diméthyltétrahydro-2H-py ran-2-yl]oxy}oxacyclooctadéca-3,5,9,13,15-pentaén-3-yl]méthoxy}-4-hydroxy-5-méthoxy-2-méthyltétrahydro-2H-pyran-3-yle (non-preferred name) [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: 1018.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.9±3.0 kJ/mol
Flash Point: 289.8±27.8 °C
Index of Refraction: 1.590
Molar Refractivity: 236.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 10.13
ACD/LogD (pH 5.5): 8.11
ACD/BCF (pH 5.5): 856882.75
ACD/KOC (pH 5.5): 612695.63
ACD/LogD (pH 7.4): 7.88
ACD/BCF (pH 7.4): 499580.56
ACD/KOC (pH 7.4): 357214.38
Polar Surface Area: 240 Å2
Polarizability: 93.8±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 701.3±5.0 cm3

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