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Estramustine phosphate sodium

CAT: 1568-C08564-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:1568-C08564-02Size:1 g
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CAS Number
52205-73-9
Synonyms
EMP, Emcyt, Estracyt
SKU
C08564-25mg
Target
Microtubule Associated
Applications
Cytoskeletal Signaling
Smiles
CC12CCC3C (C1CCC2OP (=O) ([O-]) [O-]) CCC4=C3C=CC (=C4) OC (=O) N (CCCl) CCCl.[Na+].[Na+]
Molecular Formula
C23H30Cl2NNa2O6P
Additionnal Information
Estramustine phosphate sodium (EMP, Emcyt, Estracyt) is an antitumour drug with a unique dual mode of action. Estrone and estradiol, products of the metabolism of estramustine phosphate sodium, have shown antigonadotrophic activity resulting in reduced testosterone levels. Estramustine (the cytotoxic metabolite produced by dephosphorylation of estramustine phosphate sodium) is an antiprostatic tumor drug with antimicrotubule effects.
Storage Conditions
3 years -20°C powder

Chemical Information

Estramustine Phosphate Sodium

Estramustine sodium phosphate is an organic sodium salt which is the disodium salt of estramustine phosphate. It contains an estramustine phosphate(2-).

CAS Number52205-73-9
PubChem CID444000
IUPAC Namedisodium;[(8R,9S,13S,14S,17S)-3-[bis(2-chloroethyl)carbamoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate
Molecular FormulaC23H30Cl2NNa2O6P
Molecular Weight564.3
Topological Polar Surface Area102
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity735
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]
InChI
InChI=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
InChIKey
IIUMCNJTGSMNRO-VVSKJQCTSA-L
Chemical Structure
2D Structure
2D structure of Estramustine Phosphate Sodium
CAS: 52205-73-9
CID: 444000
Formula: C23H30Cl2NNa2O6P
MW: 564.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass563.0983186
Monoisotopic Mass563.0983186
Topological Polar Surface Area102 Ų
Heavy Atom Count35
Formal Charge0
Complexity735
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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