17-Oxoestra-1,3,5(10)-Trien-3-Yl Bis(2-Chloroethyl)Carbamate

Molecule SVG Image

Properties Simple | Detailed

Formula C23H29Cl2NO3
IUPAC Name [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] n,n-bis(2-chloroethyl)carbamate
Molecular Mass 438.387 g·mol−1
Heat of Formation -639.9 ± 16.7 kJ·mol−1
Dipole Moment 3.70 ± 1.08 D
Volume 514.09 Å 3
Surface Area 429.54 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -0.06 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(((bis(2-chloroethyl)amino)carbonyl)oxy)estra-1,3,5(10)-trien-17-one
  • [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] n,n-bis(2-chloroethyl)carbamate
  • estrone 17beta-3-n-bis(2-chloroethyl)carbamate
  • n,n-bis(2-chloroethyl)carbamic acid [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] ester
CAS Number(s)
  • 62899-40-5
InChIKey AXWYROHIFVWHMR-UGTOYMOASA-N
QR Code Generate QR Code
Links PubChem Wikipedia ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N O Cl