ChemSpider 2D Image | 2-{6-[(2-{5'-[6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahy dro-2H-pyran-2-yl}propanoic acid | C40H68O11

2-{6-[(2-{5'-[6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahy dro-2H-pyran-2-yl}propanoic acid

  • Molecular FormulaC40H68O11
  • Average mass724.961 Da
  • Monoisotopic mass724.476135 Da
  • ChemSpider ID4335

More details:

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

2-{6-[(2-{5'-[6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahy dro-2H-pyran-2-yl}propanoic acid [ACD/IUPAC Name]
2-{6-[(2-{5'-[6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahy dro-2H-pyran-2-yl}propansäure [German] [ACD/IUPAC Name]
2H-Pyran-2-acetic acid, tetrahydro-6-[[9-methoxy-2,4,10-trimethyl-2-[octahydro-2,3'-dimethyl-5'-[tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl][2,2'-bifuran]-5-yl]-1,6-dioxaspiro[4 ;.5]dec-7-yl]methyl]-α,3-dimethyl- [ACD/Index Name]
Acide 2-{6-[(2-{5'-[6-hydroxy-6-(hydroxyméthyl)-3,5-diméthyltétrahydro-2H-pyran-2-yl]-2,3'-diméthyloctahydro-2,2'-bifuran-5-yl}-9-méthoxy-2,4,10-triméthyl-1,6-dioxaspiro[4.5]déc-7-yl)méthyl]-3-méthylt étrahydro-2H-pyran-2-yl}propanoïque [French] [ACD/IUPAC Name]
2-{6-[(2-{5'-[6-HYDROXY-6-(HYDROXYMETHYL)-3,5-DIMETHYLTETRAHYDRO-2H-PYRAN-2-YL]-2,3'-DIMETHYLOCTAHYDRO-2,2'-BIFURAN-5-YL}-9-METHOXY-2,4,10-TRIMETHYL-1,6-DIOXASPIRO[4.5]DEC-7-YL)METHYL]-3-METHYLTETRAHYDRO-2H-PYRAN-2-YL}PROPANOIC ACID
2948-20-1 [RN]
Nigericin [Wiki]

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

NSC292567 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 779.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.4±6.0 kJ/mol
Flash Point: 226.9±26.4 °C
Index of Refraction: 1.543
Molar Refractivity: 191.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 130.30
ACD/KOC (pH 5.5): 538.68
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 2.08
ACD/KOC (pH 7.4): 8.61
Polar Surface Area: 142 Å2
Polarizability: 76.0±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 607.9±5.0 cm3

Click to predict properties on the Chemicalize site


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