ChemSpider 2D Image | (2S,8R,13S,19R)-2,13-Dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.2~9,12~]hexacosa-1(22),9(26),11,20,23-pentaene-10,25-dione | C36H54O5

(2S,8R,13S,19R)-2,13-Dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9(26),11,20,23-pentaene-10,25-dione

  • Molecular FormulaC36H54O5
  • Average mass566.811 Da
  • Monoisotopic mass566.397095 Da
  • ChemSpider ID78443366

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,8R,13S,19R)-2,13-Dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9(26),11,20,23-pentaen-10,25-dion [German] [ACD/IUPAC Name]
(2S,8R,13S,19R)-2,13-Dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9(26),11,20,23-pentaene-10,25-dione [ACD/IUPAC Name]
(2S,8R,13S,19R)-2,13-Dibutyl-11,22,23-trihydroxy-8,19-diméthyltricyclo[18.2.2.29,12]hexacosa-1(22),9(26),11,20,23-pentaène-10,25-dione [French] [ACD/IUPAC Name]
Tricyclo[18.2.2.29,12]hexacosa-9(26),11,20,22,23-pentaene-10,25-dione, 2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyl-, (2S,8R,13S,19R)- [ACD/Index Name]
Merocyclophane B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 727.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 407.6±29.4 °C
Index of Refraction: 1.559
Molar Refractivity: 165.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 12.64
ACD/LogD (pH 5.5): 9.26
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 865028.31
ACD/LogD (pH 7.4): 7.49
ACD/BCF (pH 7.4): 61743.84
ACD/KOC (pH 7.4): 14883.34
Polar Surface Area: 95 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 512.8±5.0 cm3

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