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Search term: 17214516 (Found by CSID)
ChemSpider 2D Image | (2R,3S,13R,14S)-8-(4-Chlorobutyl)-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2~9,12~]hexacosa-1(22),9,11,20,23,25-hexaene-2,13-diyl dicarbamate | C38H55Cl3N2O8

(2R,3S,13R,14S)-8-(4-Chlorobutyl)-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,13-diyl dicarbamate

  • Molecular FormulaC38H55Cl3N2O8
  • Average mass774.211 Da
  • Monoisotopic mass772.302429 Da
  • ChemSpider ID17214516

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(2R,3S,13R,14S)-8-(4-Chlorbutyl)-19-(4,4-dichlorbutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaen-2,13-diyldicarbamat [German] [ACD/IUPAC Name]
(2R,3S,13R,14S)-8-(4-Chlorobutyl)-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,13-diyl dicarbamate [ACD/IUPAC Name]
Dicarbamate de (2R,3S,13R,14S)-8-(4-chlorobutyl)-19-(4,4-dichlorobutyl)-10,21,24,26-tétrahydroxy-3,14-diméthyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaène-2,13-diyle [French] [ACD/IUPAC Name]
Tricyclo[18.2.2.29,12]hexacosa-9,11,20,22,23,25-hexaene-2,10,13,21,24,26-hexol, 8-(4-chlorobutyl)-19-(4,4-dichlorobutyl)-3,14-dimethyl-, 2,13-dicarbamate, (2R,3S,13R,14S)- [ACD/Index Name]
carbamidocyclophane 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: 969.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.1±3.0 kJ/mol
Flash Point: 540.3±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 201.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 9.25
ACD/LogD (pH 5.5): 8.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1266640.88
ACD/LogD (pH 7.4): 8.68
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1248226.63
Polar Surface Area: 186 Å2
Polarizability: 79.8±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 588.9±5.0 cm3

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