(4As,4Br,6As,8S,10As,10Bs,12As)-10A,12A-Dimethyloctadecahydronaphtho[2,1-F]Quinolin-8-Yl {4-[Bis(2-Chloroethyl)Amino]Phenyl}Acetate

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Properties Simple | Detailed

Formula C31H46Cl2N2O2
IUPAC Name [(4as,4br,6as,8s,10as,10bs,12as)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydronaphtho[2,1-f]quinolin-8-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
Molecular Mass 549.615 g·mol−1
Heat of Formation -601.6 ± 16.7 kJ·mol−1
Dipole Moment 3.87 ± 1.08 D
Volume 676.98 Å 3
Surface Area 546.65 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy 3.08 ± eV
Point Group Symmetry C1
Synonyms
  • 17a-aza-d-homoandrostan-3-ol, 4-(bis(2-chloroethyl)amino)benzeneacetate (ester), (3-beta,5-alpha)-
  • 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid [(4as,4br,6as,8s,10as,10bs,12as)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydronaphtho[6,5-f]quinolin-8-yl] ester
  • 3-hydroxy-17-aza-d-homoandrostan-4-n,n-bis(2-chloroethyl)aminophenylacetate
  • [(4as,4br,6as,8s,10as,10bs,12as)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydronaphtho[6,5-f]quinolin-8-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
  • [(4as,4br,6as,8s,10as,10bs,12as)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydronaphtho[6,5-f]quinolin-8-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]ethanoate
CAS Number(s)
  • 146678-51-5
InChIKey CPICDLRHHBTQBZ-ABKLYSGHSA-N
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