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    Estramustine phosphate

    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: 4891-15-0, Estracyt, Emcyt (free acid), Leo 299, Ls 299, Nsc-89199
    Molecular Formula
    C23H32Cl2NO6P
    Molecular Weight
    520.4  g/mol
    InChI Key
    ADFOJJHRTBFFOF-RBRWEJTLSA-N
    FDA UNII
    MUZ9585Y7B
    A nitrogen mustard linked to estradiol, usually as phosphate; used to treat prostatic neoplasms; also has radiation protective properties.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 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
    2.1.2 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
    2.1.3 InChI Key
    ADFOJJHRTBFFOF-RBRWEJTLSA-N
    2.1.4 Canonical SMILES
    CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl
    2.1.5 Isomeric 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
    2.2 Other Identifiers
    2.2.1 UNII
    MUZ9585Y7B
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Emcyt

    2. Estracyt

    3. Estramustin Phosphate

    4. Estramustine

    5. Estramustine Phosphate Sodium

    6. Estramustinphosphate

    7. Leo 275

    8. Leo-275

    9. Leo275

    10. Nsc 89199

    11. Nsc-89199

    12. Nsc89199

    13. Phosphate Sodium, Estramustine

    14. Phosphate, Estramustin

    2.3.2 Depositor-Supplied Synonyms

    1. 4891-15-0

    2. Estracyt

    3. Emcyt (free Acid)

    4. Leo 299

    5. Ls 299

    6. Nsc-89199

    7. Estramustine 17-(dihydrogen Phosphate)

    8. Chembl1756

    9. Muz9585y7b

    10. Chebi:68643

    11. Ls-299

    12. (8r,9s,13s,14s,17s)-13-methyl-17-(phosphonooxy)-7,8,9,11,12,13,14,15,16,17-decahydro-6h-cyclopenta[a]phenanthren-3-yl Bis(2-chloroethyl)carbamate

    13. Estradiol, 3-(bis(2-chloroethyl)carbamate) Dihydrogen Phosphate

    14. Estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen Phosphate)

    15. Estradiol, 3-[bis(2-chloroethyl)carbamate] Dihydrogen Phosphate

    16. (17beta)-17-(phosphonooxy)estra-1(10),2,4-trien-3-yl Bis(2-chloroethyl)carbamate

    17. Nsc 89199

    18. Unii-muz9585y7b

    19. Ncgc00184995-01

    20. Estra-1,3,5(10)-triene-3,17beta-diol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen Phosphate)

    21. Nsc89199

    22. Einecs 225-512-3

    23. Estramustine-phosphate

    24. Brn 1898199

    25. Dsstox_cid_28593

    26. Dsstox_rid_82864

    27. Dsstox_gsid_48667

    28. Schembl234749

    29. Dtxsid7048667

    30. Zinc3938713

    31. Tox21_113033

    32. Bdbm50333645

    33. Hy-13627a

    34. Akos025401368

    35. Ac-1305

    36. Db14674

    37. Estramustine Phosphate [who-dd]

    38. Ncgc00484900-01

    39. [(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

    40. Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen Phosphate)

    41. Cas-4891-15-0

    42. Cs-0133861

    43. Ab01273936-01

    44. 891e150

    45. Estramustine 17-(dihydrogen Phosphate) [mi]

    46. Q27137070

    47. Estra-1,3,5(10)-triene-3,17

    48. A-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen Phosphate)

    49. Estra-1,3,5(10)-triene-3,17beta-diol3-[bis(2-chloroethyl)carbamate]17-(dihydrogenphosphate)

    50. Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen Phosphate)

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 520.4 g/mol
    Molecular Formula C23H32Cl2NO6P
    XLogP32.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass519.1344301 g/mol
    Monoisotopic Mass519.1344301 g/mol
    Topological Polar Surface Area96.3 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity747
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents, Hormonal

    Antineoplastic agents that are used to treat hormone-sensitive tumors. Hormone-sensitive tumors may be hormone-dependent, hormone-responsive, or both. A hormone-dependent tumor regresses on removal of the hormonal stimulus, by surgery or pharmacological block. Hormone-responsive tumors may regress when pharmacologic amounts of hormones are administered regardless of whether previous signs of hormone sensitivity were observed. The major hormone-responsive cancers include carcinomas of the breast, prostate, and endometrium; lymphomas; and certain leukemias. (From AMA Drug Evaluations Annual 1994, p2079) (See all compounds classified as Antineoplastic Agents, Hormonal.)

    Antineoplastic Agents, Alkylating

    A class of drugs that differs from other alkylating agents used clinically in that they are monofunctional and thus unable to cross-link cellular macromolecules. Among their common properties are a requirement for metabolic activation to intermediates with antitumor efficacy and the presence in their chemical structures of N-methyl groups, that after metabolism, can covalently modify cellular DNA. The precise mechanisms by which each of these drugs acts to kill tumor cells are not completely understood. (From AMA, Drug Evaluations Annual, 1994, p2026) (See all compounds classified as Antineoplastic Agents, Alkylating.)