Epitiostanol

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

1 JP Standards

1 JP Standards

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Also known as: 2363-58-8, Thiodrol, Epithioandrostanol, 10275-s, Epithiostanol, Nsc-194684

Molecular Formula

C₁₉H₃₀OS

Molecular Weight

306.5 g/mol

InChI Key

OBMLHUPNRURLOK-XGRAFVIBSA-N

FDA UNII

YE7586973L

Epitiostanol is an androgenic anabolic steroid having potent anti-estrogenic effect, which inhibits the progression of estrogen-stimulated cancers such as breast cancer. (NCI)

1 2D Structure

Epitiostanol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

2.1.2 InChI

InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1

2.1.3 InChI Key

OBMLHUPNRURLOK-XGRAFVIBSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@@H]5[C@H](C4)S5)C

2.2 Other Identifiers

2.2.1 UNII

YE7586973L

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 10275-s

2. 2 Alpha,3 Alpha-epithio-5 Alpha-androstan-17 Beta-ol

3. Epithiostanol

4. Thiodrol

2.3.2 Depositor-Supplied Synonyms

1. 2363-58-8

2. Thiodrol

3. Epithioandrostanol

4. 10275-s

5. Epithiostanol

6. Nsc-194684

7. Ye7586973l

8. Androstan-17-ol, 2,3-epithio-, (2alpha,3alpha,5alpha,17beta)-

9. (1s,2s,4r,6s,8s,11r,12s,15s,16s)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

10. 2,3-epithioandrostan-17-ol

11. 10275s

12. Epitiostanolum

13. Epitiostanol [inn:jan]

14. Nsc 194684

15. Epitiostanolum [inn-latin]

16. Unii-ye7586973l

17. Ncgc00016609-01

18. Cas-2363-58-8

19. Epitiostanol (jan/inn)

20. Epitiostanol [mi]

21. Epitiostanol [inn]

22. Epitiostanol [jan]

23. Schembl8995

24. 2.alpha.,3.alpha.-epithio-5.alpha.-androstan-17.beta.-ol

25. Dsstox_cid_25367

26. Dsstox_rid_80830

27. Dsstox_gsid_45367

28. Epitiostanol [mart.]

29. 2alpha,3alpha-epithio-5alpha-androstan-17beta-o1

30. Epitiostanol [who-dd]

31. 2-alpha,3-alpha-epithio-5-alpha-androstan-17-beta-ol

32. Chembl2106161

33. Dtxsid2045367

34. Chebi:31546

35. Zinc4215820

36. Tox21_110520

37. Ccg-221006

38. D01265

39. 2alpha,3alpha-epithio-5alpha-androstan-17beta-ol

40. 2alpha,3alpha-epithio-5alpha-androstane-17beta-ol

41. 5alpha-androstan-17beta-ol, 2alpha,3alpha-epithio-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₀OS
Molecular Weight	306.5 g/mol
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	306.20173675 g/mol
Monoisotopic Mass	306.20173675 g/mol
Topological Polar Surface Area	45.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	465
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1