ChemSpider 2D Image | (5aR,5bS,7aS,8S,10aS,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-[bis(2-chloroethyl)amino]phenoxy}acetate | C31H42Cl2N2O4

(5aR,5bS,7aS,8S,10aS,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-[bis(2-chloroethyl)amino]phenoxy}acetate

  • Molecular FormulaC31H42Cl2N2O4
  • Average mass577.582 Da
  • Monoisotopic mass576.252136 Da
  • ChemSpider ID140888
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(5aR,5bS,7aS,8S,10aS,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-[bis(2-chloroethyl)amino]phenoxy}acetate [ACD/IUPAC Name]
(5aR,5bS,7aS,8S,10aS,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-[bis(2-chlorethyl)amino]phenoxy}acetat [German] [ACD/IUPAC Name]
{4-[Bis(2-chloroéthyl)amino]phénoxy}acétate de (5aR,5bS,7aS,8S,10aS,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]
Acetic acid, 2-[4-[bis(2-chloroethyl)amino]phenoxy]-, (5aR,5bS,7aS,8S,10aS,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 est er [ACD/Index Name]
(5AR,5BS,7AS,8S,10AS,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-[BIS(2-CHLOROETHYL)AMINO]PHENOXY}ACETATE
17-Hydroxy-3-aza-A-homo-4-androsten-4-one-4-N,N-bis(2-chloroethyl)aminophenoxyacetate
17β-Hydroxy-3-aza-A-homo-4α-androsten-4-one-p-bis(2-chloroethyl)aminophenoxyacetate
3-Aza-A-homoandrost-4a-en-4-one, 17-(((4-(bis(2-chloroethyl)amino)phenoxy)acetyl)oxy)-, (17β)-
89043-18-5 [RN]

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

NSC 620480 [DBID]
NSC-620480 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 725.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 392.7±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 154.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2785.74
ACD/KOC (pH 5.5): 9793.97
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3179.06
ACD/KOC (pH 7.4): 11176.79
Polar Surface Area: 68 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 459.8±5.0 cm3

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