ChemSpider 2D Image | derquantel | C28H37N3O4

derquantel

  • Molecular FormulaC28H37N3O4
  • Average mass479.611 Da
  • Monoisotopic mass479.278412 Da
  • ChemSpider ID28529469

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3S,5R,7S,12R)-12-Hydroxy-4,4,4',4',12,14-hexamethyl-9',10'-dihydro-4'H,13H-spiro[9,14-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-5,8'-[1,4]dioxepino[2,3-g]indol]-13-one [ACD/IUPAC Name]
187865-22-1 [RN]
derquantel [INN] [USAN]
derquantel [French] [INN]
derquantel [Spanish] [INN]
derquantelum [Latin] [INN]
(1'R,5'aS,7'R,8'aS,9'aR)-2',3',8'a,9,9',10-hexahydro-1'-hydroxy-1',4,4,8',8',11'-hexamethyl-spiro[4H,8H-[1,4]dioxepino[2,3-g]indole-8,7'(8'H)-[5H,6H-5a,9a](iminomethano)[1H]cyclopent[f]indolizin]-10'-one
(1S,6R,7R,9S,11R)-6-hydroxy-4',4',6,10,10,13-hexamethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,8'-9,10-dihydro-[1,4]dioxepino[2,3-g]indole]-14-one
UNII-0L0UGK6OOX

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

PF-00520904 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 641.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 341.7±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.61
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 53.96
ACD/KOC (pH 7.4): 532.62
Polar Surface Area: 74 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 357.3±5.0 cm3

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