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CHEBI:31562 - estramustine sodium phosphate

ChEBI IDCHEBI:31562
ChEBI Nameestramustine sodium phosphate
Stars
DefinitionAn organic sodium salt which is the disodium salt of estramustine phosphate.
Last Modified8 October 2012
DownloadsMolfile
FormulaC23H30Cl2NO6P.2Na
Net Charge0
Average Mass564.354
Monoisotopic Mass563.09832
SMILES[H][C@@]12CCc3cc(OC(=O)N(CCCl)CCCl)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](OP(=O)([O-])[O-])CC[C@@]21[H].[Na+].[Na+]
InChIInChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1
InChIKeyIIUMCNJTGSMNRO-VVSKJQCTSA-L
ChEBI Ontology
Outgoing Relation(s)
estramustine sodium phosphate (CHEBI:31562) has part estramustine phosphate(2−) (CHEBI:68644)
estramustine sodium phosphate (CHEBI:31562) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
disodium (17β)-3-{[bis(2-chloroethyl)carbamoyl]oxy}estra-1(10),2,4-trien-17-yl phosphate
Synonyms  Source
Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium saltChemIDplus
Estramustine phosphate disodiumChemIDplus
Brand Names  Source
EstracytDrugBank
EmcytDrugBank
Manual XrefsDatabases
C13031KEGG COMPOUND
D02398KEGG DRUG
DB01196DrugBank
Registry NumbersSources
CAS:52205-73-9ChemIDplus
Citations