Methandriol Dipropionate

Synopsis, Chemistry

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Also known as: 3593-85-9, Probolin, 8xiw70q5i3, [(3s,8r,9s,10r,13s,14s,17s)-10,13,17-trimethyl-17-propanoyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate, Nsc-26644, Methylandrostendiol dipropionate

Molecular Formula

C₂₆H₄₀O₄

Molecular Weight

416.6 g/mol

InChI Key

YUKFLTKJFMBYJM-QNSWYLPSSA-N

FDA UNII

8XIW70Q5I3

1 2D Structure

Methandriol Dipropionate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-propanoyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate

2.1.2 InChI

InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1

2.1.3 InChI Key

YUKFLTKJFMBYJM-QNSWYLPSSA-N

2.1.4 Canonical SMILES

CCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4(C)OC(=O)CC)C)C

2.1.5 Isomeric SMILES

CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@]4(C)OC(=O)CC)C)C

2.2 Other Identifiers

2.2.1 UNII

8XIW70Q5I3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3593-85-9

2. Probolin

3. 8xiw70q5i3

4. [(3s,8r,9s,10r,13s,14s,17s)-10,13,17-trimethyl-17-propanoyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] Propanoate

5. Nsc-26644

6. Methylandrostendiol Dipropionate

7. Unii-8xiw70q5i3

8. Anadiol (tn)

9. Einecs 222-735-8

10. Methandrioldipropionat

11. Nsc 26644

12. Schembl635244

13. Chebi:34835

14. Dimethylchloroterephthalate

15. Dtxsid801016686

16. Nsc26644

17. Zinc4216891

18. Methandriol Dipropionate [mi]

19. Akos025310703

20. Methylandrostenediol Dipropionate

21. Methandriol Dipropionate [vandf]

22. Methandriol Dipropionate [who-dd]

23. D08197

24. F21316

25. 593m859

26. A823544

27. Androst-5-ene-3.beta., 17-methyl-, Dipropionate

28. Q27116291

29. 17alpha-methylandrosta-5-ene-3beta,17-diol Dipropanoate

30. Androst-5-ene-3beta,17beta-diol, 17-methyl-, Dipropionate

31. Androst-5-ene-3, 17-methyl-, Dipropanoate, (3.beta.,17.beta.)-

32. Androst-5-ene-3,17-diol, 17-methyl-, Dipropanoate, (3beta,17beta)-

33. 17.alpha.-methylandrost-5-ene-3.beta.,17.beta.-diol 3,17-dipropionate

34. Methandriol Dipropionate;17alpha-methyl-5-androstene-3beta,17beta-diol Dipropionate

35. Propanoic Acid [(3s,8r,9s,10r,13s,14s,17s)-10,13,17-trimethyl-17-(1-oxopropoxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] Ester

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₀O₄
Molecular Weight	416.6 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	416.29265975 g/mol
Monoisotopic Mass	416.29265975 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	741
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1