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Estramustine phosphate

CAT: 0013-GTR19188450-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188450-01Size:25 mg
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Description
Estramustine phosphate is a small molecule agent used in research for prostate cancer treatment studies. It also exhibits radioprotective properties, making it relevant for in vitro and in vivo investigations into cellular protection against radiation damage.
CAS Number
4891-15-0
Field of Research
Cell Biology, Pharmacology & Drug Discovery, Signal Transduction
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] (C=4C (CC3) =CC (OC (N (CCCl) CCCl) =O) =CC4) (CC1) [H]) [H]) (CC[C@@H]2OP (=O) (O) O) [H]
Molecular Formula
C23H32Cl2NO6P
Molecular Weight
520.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Estramustine Phosphate

Estramustine phosphate is a steroid phosphate which is the 17-O-phospho derivative of estramustine. It is a carbamate ester, an organochlorine compound and a steroid phosphate. It is functionally related to an estramustine. It is a conjugate acid of an estramustine phosphate(2-).

CAS Number4891-15-0
PubChem CID259329
IUPAC Name[(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
Molecular FormulaC23H32Cl2NO6P
Molecular Weight520.4
XLogP2.9
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity746
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
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
Chemical Structure
2D Structure
2D structure of Estramustine Phosphate
CAS: 4891-15-0
CID: 259329
Formula: C23H32Cl2NO6P
MW: 520.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass519.1344301
Monoisotopic Mass519.1344301
Topological Polar Surface Area96.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity746
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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