ChemSpider 2D Image | (2S,4S)-1-[(2R,3S,6R,8R,9S)-8-{(1S,2S,3S)-1,2-Dihydroxy-4-[(4-methoxybenzyl)oxy]-3-methylbutyl}-9-methoxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-2-yl]-5-[(2S,6R)-6-(2-hydroxyethyl)tetrahydro-2H-pyran- 2-yl]-2,4-pentanediol | C36H58O11

(2S,4S)-1-[(2R,3S,6R,8R,9S)-8-{(1S,2S,3S)-1,2-Dihydroxy-4-[(4-methoxybenzyl)oxy]-3-methylbutyl}-9-methoxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-2-yl]-5-[(2S,6R)-6-(2-hydroxyethyl)tetrahydro-2H-pyran- 2-yl]-2,4-pentanediol

  • Molecular FormulaC36H58O11
  • Average mass666.839 Da
  • Monoisotopic mass666.397888 Da
  • ChemSpider ID9716810

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2S,4S)-1-[(2R,3S,6R,8R,9S)-8-{(1S,2S,3S)-1,2-Dihydroxy-4-[(4-methoxybenzyl)oxy]-3-methylbutyl}-9-methoxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-2-yl]-5-[(2S,6R)-6-(2-hydroxyethyl)tetrahydro-2H-pyran- 2-yl]-2,4-pentandiol [German] [ACD/IUPAC Name]
(2S,4S)-1-[(2R,3S,6R,8R,9S)-8-{(1S,2S,3S)-1,2-Dihydroxy-4-[(4-methoxybenzyl)oxy]-3-methylbutyl}-9-methoxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-2-yl]-5-[(2S,6R)-6-(2-hydroxyethyl)tetrahydro-2H-pyran- 2-yl]-2,4-pentanediol [ACD/IUPAC Name]
(2S,4S)-1-[(2R,3S,6R,8R,9S)-8-{(1S,2S,3S)-1,2-Dihydroxy-4-[(4-méthoxybenzyl)oxy]-3-méthylbutyl}-9-méthoxy-3-méthyl-1,7-dioxaspiro[5.5]undéc-4-én-2-yl]-5-[(2S,6R)-6-(2-hydroxyéthyl)tétrahydro-2H-pyran- 2-yl]-2,4-pentanediol [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: 821.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.2±3.0 kJ/mol
Flash Point: 450.6±34.3 °C
Index of Refraction: 1.567
Molar Refractivity: 177.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.96
ACD/KOC (pH 5.5): 986.54
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.96
ACD/KOC (pH 7.4): 986.54
Polar Surface Area: 157 Å2
Polarizability: 70.3±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 543.0±5.0 cm3

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