ChemSpider 2D Image | (3S,4S)-4-[(7S,8R,9S)-2-{(2S,2'R,3'S)-2-Ethyl-5'-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspi ro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid | C36H62O11

(3S,4S)-4-[(7S,8R,9S)-2-{(2S,2'R,3'S)-2-Ethyl-5'-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspi ro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid

  • Molecular FormulaC36H62O11
  • Average mass670.871 Da
  • Monoisotopic mass670.429199 Da
  • ChemSpider ID8071770

  • defined stereocentres - 11 of 17 defined stereocentres

More details:

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

(3S,4S)-4-[(7S,8R,9S)-2-{(2S,2'R,3'S)-2-Ethyl-5'-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspi ro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid [ACD/IUPAC Name]
(3S,4S)-4-[(7S,8R,9S)-2-{(2S,2'R,3'S)-2-Ethyl-5'-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspi ro[4.5]dec-7-yl]-3-methoxy-2-methylpentansäure [German] [ACD/IUPAC Name]
1,6-Dioxaspiro[4.5]decane-7-butanoic acid, 2-[(2S,2'R,3'S)-2-ethyloctahydro-3'-methyl-5'-[(3S,5R,6R)-tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl][2,2'-bifuran]-5-yl]-9-hydroxy-be ;ta-methoxy-α,γ,2,8-tetramethyl-, (βS,γS,7S,8R,9S)- [ACD/Index Name]
Acide (3S,4S)-4-[(7S,8R,9S)-2-{(2S,2'R,3'S)-2-éthyl-5'-[(3S,5R,6R)-6-hydroxy-6-(hydroxyméthyl)-3,5-diméthyltétrahydro-2H-pyran-2-yl]-3'-méthyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-diméthyl-1,6-di oxaspiro[4.5]déc-7-yl]-3-méthoxy-2-méthylpentanoïque [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: 766.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.2±6.0 kJ/mol
Flash Point: 229.2±26.4 °C
Index of Refraction: 1.546
Molar Refractivity: 175.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 14.50
ACD/KOC (pH 5.5): 102.80
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.70
Polar Surface Area: 153 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 552.7±5.0 cm3

Click to predict properties on the Chemicalize site


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