ChemSpider 2D Image | (1R,3R,4S,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23-Trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.1~4,7~.1~10,13~]heptacosa-15,17-diene-3,27-diyl dibutanoate | C34H52O11

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

  • Molecular FormulaC34H52O11
  • Average mass636.770 Da
  • Monoisotopic mass636.350952 Da
  • ChemSpider ID57641851
  • 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,4S,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23-Trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3,27-diyl-dibutanoat [German] [ACD/IUPAC Name]
(1R,3R,4S,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23-Trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-diene-3,27-diyl dibutanoate [ACD/IUPAC Name]
Butanoic acid, (1R,3R,4S,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-diene-3,27-diyl ester [ACD/Index Name]
Dibutanoate de (1R,3R,4S,7R,9R,10R,12R,13R,15Z,17Z,19R,21R,23S,27S)-4,9,23-trihydroxy-12,19-diméthyl-5-oxo-6,25,26-trioxatétracyclo[19.3.1.14,7.110,13]heptacosa-15,17-diène-3,27-diyle [French] [ACD/IUPAC Name]
1384352-17-3 [RN]
mandelalide D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 757.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.8±6.0 kJ/mol
Flash Point: 231.4±26.4 °C
Index of Refraction: 1.553
Molar Refractivity: 164.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.91
ACD/KOC (pH 5.5): 1872.92
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.81
ACD/KOC (pH 7.4): 1872.19
Polar Surface Area: 158 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 514.1±5.0 cm3

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