Estramustine

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Properties Simple | Detailed

Formula C23H31Cl2NO3
IUPAC Name [(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] n,n-bis(2-chloroethyl)carbamate
Molecular Mass 440.403 g·mol−1
Heat of Formation -678.2 ± 16.7 kJ·mol−1
Dipole Moment 4.04 ± 1.08 D
Volume 520.18 Å 3
Surface Area 434.87 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -0.09 ± eV
Point Group Symmetry C1
Synonyms
  • 17.beta.-estradiol 3-[bis(2-chloroethyl)carbamate]
  • [(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] n,n-bis(2-chloroethyl)carbamate
  • d04066
  • estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate]
  • estra-1,3,5(10)-triene-3,17-diol, 3-[bis(2-chloroethyl)carbamate], (17.beta.)-
  • estra-1,3,5(10)-triene-3,17beta-diol, 3-[bis(2-chloroethyl)carbamate]
  • estradiol 3-[bis(2-chloroethyl)carbamate]
  • estradiol, 3-[bis(2-chloroethyl)carbamate]
  • estramustine (usan)
  • lmst02010038
  • n,n-bis(2-chloroethyl)carbamic acid [(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester
CAS Number(s)
  • 2998-57-4
InChIKey FRPJXPJMRWBBIH-RBRWEJTLSA-N
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