Found 1 result

Search term: 78439220 (Found by CSID)
ChemSpider 2D Image | (2R,3S,8R,13R,14S,19R)-19-(4-Bromobutyl)-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2~9,12~]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate | C37H54Br3NO7

(2R,3S,8R,13R,14S,19R)-19-(4-Bromobutyl)-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

  • Molecular FormulaC37H54Br3NO7
  • Average mass864.539 Da
  • Monoisotopic mass861.145020 Da
  • ChemSpider ID78439220

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,3S,8R,13R,14S,19R)-19-(4-Brombutyl)-8-(4,4-dibrombutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaen-2-ylcarbamat [German] [ACD/IUPAC Name]
(2R,3S,8R,13R,14S,19R)-19-(4-Bromobutyl)-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate [ACD/IUPAC Name]
Carbamate de (2R,3S,8R,13R,14S,19R)-19-(4-bromobutyl)-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-diméthyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaén-2-yle [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-bromobutyl)-19-(4,4-dibromobutyl)-3,14-dimethyl-, 13-carbamate, (2R,3S,8R,13R,14S,19R)- [ACD/Index Name]
Carbamidocyclophane T

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

Density: 1.5±0.1 g/cm3
Boiling Point: 953.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.4±3.0 kJ/mol
Flash Point: 530.3±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 201.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 9.73
ACD/LogD (pH 5.5): 9.05
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2003321.50
ACD/LogD (pH 7.4): 9.05
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1978244.25
Polar Surface Area: 153 Å2
Polarizability: 79.8±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 569.8±5.0 cm3

Click to predict properties on the Chemicalize site


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