ChemSpider 2D Image | 16-Deethyl-3-O-demethyl-16-methyl-3-O-(1-oxopropyl)monensin | C37H62O12

16-Deethyl-3-O-demethyl-16-methyl-3-O-(1-oxopropyl)monensin

  • Molecular FormulaC37H62O12
  • Average mass698.881 Da
  • Monoisotopic mass698.424133 Da
  • ChemSpider ID16736419

  • defined stereocentres - 16 of 17 defined stereocentres

More details:

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

(2R,3R,4R)-4-[(2S,5R,7S,8R,9S)-9-Hydroxy-2-{(2S,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}-2,8-dimethyl-1 ,6-dioxaspiro[4.5]dec-7-yl]-2-methyl-3-(propionyloxy)pentanoic acid [ACD/IUPAC Name]
(2R,3R,4R)-4-[(2S,5R,7S,8R,9S)-9-Hydroxy-2-{(2S,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}-2,8-dimethyl-1 ,6-dioxaspiro[4.5]dec-7-yl]-2-methyl-3-(propionyloxy)pentansäure [German] [ACD/IUPAC Name]
(2R,3R,4R)-4-[(2S,5R,7S,8R,9S)-9-hydroxy-2-{(2S,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}-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-2-methyl-3-(propanoyloxy)pentanoic acid
(2R,3R,4R)-4-[(2S,5R,7S,8R,9S)-9-Hydroxy-2-{(2S,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}-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-2-methyl-3-(propionyloxy)pentanoic acid
1,6-Dioxaspiro[4.5]decane-7-butanoic acid, 9-hydroxy-α,γ,2,8-tetramethyl-2-[(2S,3'S,5R,5'R)-octahydro-2,3'-dimethyl-5'-[(2S,3S,5R,6R)-tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyr an-2-yl][2,2'-bifuran]-5-yl]-β-(1-oxopropoxy)-, (αR,βR,γR,2S,5R,7S,8R,9S)- [ACD/Index Name]
1,6-dioxaspiro[4.5]decane-7-butanoic acid, 9-hydroxy-α,γ,2,8-tetramethyl-2-[(2S,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]-β-(1-oxopropoxy)-, (αR,βR,γR,2S,5R,7S,8R,9S)-
16-Deethyl-3-O-demethyl-16-methyl-3-O-(1-oxopropyl)monensin
260-095-1 [EINECS]
56283-74-0 [RN]
84799-02-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1675244 [DBID]
CCRIS 937 [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: 791.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±6.0 kJ/mol
Flash Point: 235.6±26.4 °C
Index of Refraction: 1.548
Molar Refractivity: 179.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 8.13
ACD/KOC (pH 5.5): 55.74
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 170 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 565.5±5.0 cm3

Click to predict properties on the Chemicalize site


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