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CHEBI:68643 - estramustine phosphate

ChEBI IDCHEBI:68643
ChEBI Nameestramustine phosphate
Stars
DefinitionA steroid phosphate which is the 17-O-phospho derivative of estramustine.
Last Modified22 February 2017
Submitternamrata
DownloadsMolfile
FormulaC23H32Cl2NO6P
Net Charge0
Average Mass520.390
Monoisotopic Mass519.13443
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]
InChIInChI=1S/C23H32Cl2NO6P/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)/t18-,19-,20+,21+,23+/m1/s1
InChIKeyADFOJJHRTBFFOF-RBRWEJTLSA-N
ChEBI Ontology
Outgoing Relation(s)
estramustine phosphate (CHEBI:68643) has functional parent estramustine (CHEBI:4868)
estramustine phosphate (CHEBI:68643) is a carbamate ester (CHEBI:23003)
estramustine phosphate (CHEBI:68643) is a organochlorine compound (CHEBI:36683)
estramustine phosphate (CHEBI:68643) is a steroid phosphate (CHEBI:36944)
estramustine phosphate (CHEBI:68643) is conjugate acid of estramustine phosphate(2−) (CHEBI:68644)
Incoming Relation(s)
estramustine phosphate(2−) (CHEBI:68644) is conjugate base of estramustine phosphate (CHEBI:68643)
IUPAC Name 
(17β)-17-(phosphonooxy)estra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate
Synonym  Source
EstracytChemIDplus
Manual XrefsDatabases
1066DrugCentral
Registry NumbersSources
Reaxys:10313873Reaxys
CAS:4891-15-0ChemIDplus
Citations