ChemSpider 2D Image | (5aR,5bR,7aS,8S,10aR,10bR)-5a,7a-Dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-8-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate | C33H46Cl2N2O3

(5aR,5bR,7aS,8S,10aR,10bR)-5a,7a-Dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-8-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

  • Molecular FormulaC33H46Cl2N2O3
  • Average mass589.636 Da
  • Monoisotopic mass588.288574 Da
  • ChemSpider ID58843133
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(5aR,5bR,7aS,8S,10aR,10bR)-5a,7a-Dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-8-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate [ACD/IUPAC Name]
(5aR,5bR,7aS,8S,10aR,10bR)-5a,7a-Dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-8-yl-4-{4-[bis(2-chlorethyl)amino]phenyl}butanoat [German] [ACD/IUPAC Name]
4-{4-[Bis(2-chloroéthyl)amino]phényl}butanoate de (5aR,5bR,7aS,8S,10aR,10bR)-5a,7a-diméthyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadécahydrocyclopenta[5,6]naphto[1,2-d]azépin-8-yle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-, (5aR,5bR,7aS,8S,10aR,10bR)-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydro-5a,7a-dimethyl-2-oxocyclopenta[5,6]naphth[1,2-d]azepin-8-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 731.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.4±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 162.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 51841.59
ACD/KOC (pH 5.5): 79398.57
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 59166.54
ACD/KOC (pH 7.4): 90617.18
Polar Surface Area: 59 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 486.0±5.0 cm3

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