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Estramustine phosphate sodium

CAT: 0931-T4451-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T4451-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
52205-73-9
Target
Microtubule Associated, Apoptosis
Related Pathways
Cytoskeletal Signaling, Apoptosis
Purity
0.9954
Bioactivity
Estramustine phosphate sodium (Ro 21-8837/001) is an antimicrotubule chemotherapy agent; arrests prostate cancer cells in the G2/M phase of the cell cycle.
Smiles
[Na+].[Na+].ClCCN(CCCl)C(=O)Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@H](CC[C@@H]12)OP([O-])([O-])=O)c4cc3
Molecular Formula
C23H30Cl2NNa2O6P
Molecular Weight
564.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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