ChemSpider 2D Image | (2S,3R,4S)-4-[(2S,5R,7S,8R,9R,10R)-2-{(2S,2'R,2''S,3'S,3''S,5R,5'R,5''S)-2''-Hydroxy-5''-[(1R)-1-hydroxypropyl]-2,3',3'',5''-tetramethyldodecahydro-2,2':5',2''-terfuran-5-yl}-9-methoxy-8,10-dimethyl-1 ,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid | C37H64O11

(2S,3R,4S)-4-[(2S,5R,7S,8R,9R,10R)-2-{(2S,2'R,2''S,3'S,3''S,5R,5'R,5''S)-2''-Hydroxy-5''-[(1R)-1-hydroxypropyl]-2,3',3'',5''-tetramethyldodecahydro-2,2':5',2''-terfuran-5-yl}-9-methoxy-8,10-dimethyl-1 ,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid

  • Molecular FormulaC37H64O11
  • Average mass684.898 Da
  • Monoisotopic mass684.444885 Da
  • ChemSpider ID399149

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(2S,3R,4S)-4-[(2S,5R,7S,8R,9R,10R)-2-{(2S,2'R,2''S,3'S,3''S,5R,5'R,5''S)-2''-Hydroxy-5''-[(1R)-1-hydroxypropyl]-2,3',3'',5''-tetramethyldodecahydro-2,2':5',2''-terfuran-5-yl}-9-methoxy-8,10-dimethyl-1 ,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid [ACD/IUPAC Name]
(2S,3R,4S)-4-[(2S,5R,7S,8R,9R,10R)-2-{(2S,2'R,2''S,3'S,3''S,5R,5'R,5''S)-2''-Hydroxy-5''-[(1R)-1-hydroxypropyl]-2,3',3'',5''-tetramethyldodecahydro-2,2':5',2''-terfuran-5-yl}-9-methoxy-8,10-dimethyl-1 ,6-dioxaspiro[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,2''S,3'S,3''S,5R,5'R,5''S)-dodecahydro-2''-hydroxy-5''-[(1R)-1-hydroxypropyl]-2,3',3'',5''-tetramethyl[2,2':5',2''-terfuran]-5-yl]-β,9-dimethox y-α,γ,8,10-tetramethyl-, (αS,βR,γS,2S,5R,7S,8R,9R,10R)- [ACD/Index Name]
Acide (2S,3R,4S)-4-[(2S,5R,7S,8R,9R,10R)-2-{(2S,2'R,2''S,3'S,3''S,5R,5'R,5''S)-2''-hydroxy-5''-[(1R)-1-hydroxypropyl]-2,3',3'',5''-tétraméthyldodécahydro-2,2':5',2''-terfuran-5-yl}-9-méthoxy-8,10-dimé thyl-1,6-dioxaspiro[4.5]déc-7-yl]-3-méthoxy-2-méthylpentanoïque [French] [ACD/IUPAC Name]
129297-22-9 [RN]
4-[2-(5-{5-[5-((1R)-1-Hydroxypropyl)(2S,3S,5S)-2-hydroxy-3,5-dimethyloxolan-2-yl](3S)-3-methyloxolan-2-yl}(5S)-5-methyloxolan-2-yl)(5R,8R,9R,10R)-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl](2S,4S,3R)-3-methoxy-2-methylpentanoic acid
Kijimicin
Monensin, 21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-, (8R)-
Monensin,21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-,(8R)-

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

AIDS002969 [DBID]
AIDS-002969 [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: 740.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.2±6.0 kJ/mol
Flash Point: 217.5±26.4 °C
Index of Refraction: 1.534
Molar Refractivity: 179.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 29.83
ACD/KOC (pH 5.5): 172.67
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.86
Polar Surface Area: 142 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 578.1±5.0 cm3

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