(17β)-17-(Phosphonooxy)Estra-1(10),2,4-Trien-3-Yl Bis(2-Chloroethyl)Carbamate

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Properties Simple | Detailed

Formula C23H32Cl2NO6P
IUPAC Name [(8r,9s,13s,14s,17s)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] n,n-bis(2-chloroethyl)carbamate
Molecular Mass 520.383 g·mol−1
Heat of Formation -896.1 ± 16.7 kJ·mol−1
Dipole Moment 3.99 ± 1.08 D
Volume 580.81 Å 3
Surface Area 477.81 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • [(8r,9s,13s,14s,17s)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] n,n-bis(2-chloroethyl)carbamate
  • estradiol, 3-[bis(2-chloroethyl)carbamate] dihydrogen phosphate
InChIKey ADFOJJHRTBFFOF-RBRWEJTLSA-N
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