ChemSpider 2D Image | (1R,3R,4R,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23,27-Tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.1~4,7~.1~10,13~]heptacosa-15,17-dien-3-yl butyrate | C30H46O10

(1R,3R,4R,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23,27-Tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl butyrate

  • Molecular FormulaC30H46O10
  • Average mass566.680 Da
  • Monoisotopic mass566.309082 Da
  • ChemSpider ID57641850
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(1R,3R,4R,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23,27-Tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl butyrate [ACD/IUPAC Name]
(1R,3R,4R,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23,27-Tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1R,3R,4R,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl ester [ACD/Index Name]
Butyrate de (1R,3R,4R,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23,27-tétrahydroxy-12,19-diméthyl-5-oxo-6,25,26-trioxatétracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dién-3-yle [French] [ACD/IUPAC Name]
1384352-16-2 [RN]
mandelalide C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 732.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.1±6.0 kJ/mol
Flash Point: 232.4±26.4 °C
Index of Refraction: 1.570
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.15
ACD/KOC (pH 5.5): 398.53
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.14
ACD/KOC (pH 7.4): 398.47
Polar Surface Area: 152 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 444.4±5.0 cm3

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