ChemSpider 2D Image | (1R,4R,7R,10R)-4,10-Dibenzyl-1,7-bis(hydroxymethyl)-5-methyl-2,3,8,9-tetrathia-5,11,13,15-tetraazatricyclo[8.2.2.2~4,7~]hexadecane-6,12,14,16-tetrone | C25H26N4O6S4

(1R,4R,7R,10R)-4,10-Dibenzyl-1,7-bis(hydroxymethyl)-5-methyl-2,3,8,9-tetrathia-5,11,13,15-tetraazatricyclo[8.2.2.24,7]hexadecane-6,12,14,16-tetrone

  • Molecular FormulaC25H26N4O6S4
  • Average mass606.757 Da
  • Monoisotopic mass606.073486 Da
  • ChemSpider ID4440538
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,4R,7R,10R)-4,10-Dibenzyl-1,7-bis(hydroxymethyl)-5-methyl-2,3,8,9-tetrathia-5,11,13,15-tetraazatricyclo[8.2.2.24,7]hexadecan-6,12,14,16-tetron [German] [ACD/IUPAC Name]
(1R,4R,7R,10R)-4,10-Dibenzyl-1,7-bis(hydroxymethyl)-5-methyl-2,3,8,9-tetrathia-5,11,13,15-tetraazatricyclo[8.2.2.24,7]hexadecane-6,12,14,16-tetrone [ACD/IUPAC Name]
(1R,4R,7R,10R)-4,10-Dibenzyl-1,7-bis(hydroxyméthyl)-5-méthyl-2,3,8,9-tétrathia-5,11,13,15-tétraazatricyclo[8.2.2.24,7]hexadécane-6,12,14,16-tétrone [French] [ACD/IUPAC Name]
2,3,8,9-Tetrathia-5,11,13,15-tetraazatricyclo[8.2.2.24,7]hexadecane-6,12,14,16-tetrone, 1,7-bis(hydroxymethyl)-5-methyl-4,10-bis(phenylmethyl)-, (1R,4R,7R,10R)- [ACD/Index Name]
Vertihemiptellide B

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

AIDS231634 [DBID]
AIDS-231634 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1021.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.3±3.0 kJ/mol
Flash Point: 571.6±34.3 °C
Index of Refraction: 1.698
Molar Refractivity: 154.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 339.10
ACD/KOC (pH 5.5): 2251.69
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 333.59
ACD/KOC (pH 7.4): 2215.09
Polar Surface Area: 249 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 72.1±3.0 dyne/cm
Molar Volume: 401.7±3.0 cm3

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