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ChEBI
> Main
CHEBI:68643 - estramustine phosphate
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ChEBI Name
estramustine phosphate
ChEBI ID
CHEBI:68643
Definition
A steroid phosphate which is the 17-
O
-phospho derivative of estramustine.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C23H32Cl2NO6P
Net Charge
0
Average Mass
520.38300
Monoisotopic Mass
519.13443
InChI
InChI=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
InChIKey
ADFOJJHRTBFFOF-RBRWEJTLSA-N
SMILES
[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP(O)(O)=O
ChEBI Ontology
Outgoing
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
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
Estracyt
ChemIDplus
Manual Xref
Database
1066
DrugCentral
View more database links
Registry Numbers
Types
Sources
10313873
Reaxys Registry Number
Reaxys
4891-15-0
CAS Registry Number
ChemIDplus
Citations
Types
Sources
21706123
PubMed citation
Europe PMC
22214417
PubMed citation
Europe PMC
22323054
PubMed citation
Europe PMC
Last Modified
22 February 2017