ChemSpider 2D Image | Nigericin | C40H68O11

Nigericin

  • Molecular FormulaC40H68O11
  • Average mass724.961 Da
  • Monoisotopic mass724.476135 Da
  • ChemSpider ID10196461
  • defined stereocentres - 19 of 19 defined stereocentres


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

(2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-metho xy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]methyl}-3-methyltetrahydro-2H-pyran-2-yl]propanoic acid [ACD/IUPAC Name]
(2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-metho xy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]methyl}-3-methyltetrahydro-2H-pyran-2-yl]propansäure [German] [ACD/IUPAC Name]
(2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-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
2H-Pyran-2-acetic acid, tetrahydro-6-[[(2S,4R,5R,7R,9R,10R)-9-methoxy-2,4,10-trimethyl-2-[(2S,2'R,3'S,5R,5'R)-octahydro-2,3'-dimethyl-5'-[(2S,3S,5R,6R)-tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimet ;hyl-2H-pyran-2-yl][2,2'-bifuran]-5-yl]-1,6-dioxaspiro[4.5]dec-7-yl]methyl]-α,3-dimethyl-, (αR,2R,3S,6R)- [ACD/Index Name]
2H-pyran-2-acetic acid, tetrahydro-6-[[(2S,4R,5R,7R,9R,10R)-9-methoxy-2,4,10-trimethyl-2-[(2S,2'R,3'S,5R,5'R)-octahydro-2,3'-dimethyl-5'-[(2S,3S,5R,6R)-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-, (αR,2R,3S,6R)-
Acide (2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-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-méthyltétrahydro-2H-pyran-2-yl]propanoïque [French] [ACD/IUPAC Name]
Antibiotic K 178
Azalomycin M
Helixin C
Nigericin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS003767 [DBID]
AIDS-003767 [DBID]
BRN 1696755 [DBID]
C11609 [DBID]
NSC292567 (SODIUM SALT) [DBID]
X-464 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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

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