ChemSpider 2D Image | (1R,3S,4R,7R,9R,10R,12R,13R,15Z,17E,19R,21R,23S)-23-[(6-Deoxy-2-O-methyl-alpha-L-talopyranosyl)oxy]-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.1~4,7~.1~10,13~]heptacosa-15,17-d ien-3-yl butanoate | C37H58O13

(1R,3S,4R,7R,9R,10R,12R,13R,15Z,17E,19R,21R,23S)-23-[(6-Deoxy-2-O-methyl-α-L-talopyranosyl)oxy]-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-d ien-3-yl butanoate

  • Molecular FormulaC37H58O13
  • Average mass710.849 Da
  • Monoisotopic mass710.387756 Da
  • ChemSpider ID29214877

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(1R,3S,4R,7R,9R,10R,12R,13R,15Z,17E,19R,21R,23S)-23-[(6-Deoxy-2-O-methyl-α-L-talopyranosyl)oxy]-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-d
 ien-3-yl butanoate [ACD/IUPAC Name]
(1R,3S,4R,7R,9R,10R,12R,13R,15Z,17E,19R,21R,23S)-23-[(6-Desoxy-2-O-methyl-α-L-talopyranosyl)oxy]-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-
 dien-3-yl-butanoat [German] [ACD/IUPAC Name]
Butanoate de (1R,3S,4R,7R,9R,10R,12R,13R,15Z,17E,19R,21R,23S)-23-[(6-désoxy-2-O-méthyl-α-L-talopyranosyl)oxy]-4,9-dihydroxy-12,19-diméthyl-5-oxo-6,25,26-trioxatétracyclo[19.3.1.14,7.110,13]hep tacosa-15,17-dién-3-yle [French] [ACD/IUPAC Name]
Butanoic acid, (1R,3S,4R,7R,9R,10R,12R,13R,15Z,17E,19R,21R,23S)-23-[(6-deoxy-2-O-methyl-α-L-talopyranosyl)oxy]-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]he ptacosa-15,17-dien-3-yl ester [ACD/Index Name]
mandelalide B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 823.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.2±6.0 kJ/mol
Flash Point: 247.4±27.8 °C
Index of Refraction: 1.563
Molar Refractivity: 181.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.92
ACD/KOC (pH 5.5): 1127.66
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.92
ACD/KOC (pH 7.4): 1127.62
Polar Surface Area: 180 Å2
Polarizability: 71.8±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 558.0±5.0 cm3

Click to predict properties on the Chemicalize site


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