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Search term: OGAQVUGJYFZLEO (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (3beta,8xi,9xi,14xi,17beta)-17-Acetamidoandrost-5-en-3-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate | C33H46Cl2N2O3

(3β,8ξ,9ξ,14ξ,17β)-17-Acetamidoandrost-5-en-3-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate

  • Molecular FormulaC33H46Cl2N2O3
  • Average mass589.636 Da
  • Monoisotopic mass588.288574 Da
  • ChemSpider ID115551
  • defined stereocentres - 4 of 7 defined stereocentres


More details:






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

(3β,8ξ,9ξ,14ξ,17β)-17-Acetamidoandrost-5-en-3-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate [ACD/IUPAC Name]
(3β,8ξ,9ξ,14ξ,17β)-17-Acetamidoandrost-5-en-3-yl-{4-[bis(2-chlorethyl)amino]phenyl}acetat [German] [ACD/IUPAC Name]
{4-[Bis(2-chloroéthyl)amino]phényl}acétate de (3β,8ξ,9ξ,14ξ,17β)-17-acétamidoandrost-5-én-3-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[bis(2-chloroethyl)amino]-, (3β,8ξ,9ξ,14ξ,17β)-17-(acetylamino)androst-5-en-3-yl ester [ACD/Index Name]
110312-92-0 [RN]
17-Acetamido-5-androsten-3-ol-4-bis(2-chloroethyl)aminophenylacetate
Aabcap
Benzeneacetic acid, 4-(bis(2-chloroethyl)amino)-, (3β,17β)-17-(acetylamino)androst-5-en-3-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 716.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 387.0±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 162.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 71389.98
ACD/KOC (pH 5.5): 102220.66
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75064.13
ACD/KOC (pH 7.4): 107481.55
Polar Surface Area: 59 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 486.6±5.0 cm3

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