(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

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Properties Simple | Detailed

Formula C31H42Cl2N2O4
IUPAC Name [(1s,3as,3br,10ar,10bs,12as)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1h-indeno[4,5-i][3]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate
Molecular Mass 577.582 g·mol−1
Heat of Formation -763.6 ± 16.7 kJ·mol−1
Dipole Moment 4.52 ± 1.08 D
Volume 691.59 Å 3
Surface Area 555.13 Å 2
HOMO Energy -8.46 ± 0.55 eV
LUMO Energy 2.78 ± eV
Point Group Symmetry C1
Synonyms
  • 17-hydroxy-3-aza-a-homo-4-androsten-4-one-4-n,n-bis(2-chloroethyl)aminophenoxyacetate
  • 17beta-hydroxy-3-aza-a-homo-4alpha-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)-, (17beta)-
CAS Number(s)
  • 89043-18-5
InChIKey DXVAGWWNINMAJN-AXOMYGEFSA-N
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Elements H C N O Cl