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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 2864-50-8, Cholesteryl sodium sulfate, Cholesterol 3-sulfate sodium salt, Sodium cholesteryl sulphate, 87fg30x25h, Cholesteryl sulfate (sodium)

Molecular Formula

C₂₇H₄₅NaO₄S

Molecular Weight

488.7 g/mol

InChI Key

LMPVQXVJTZWENW-KPNWGBFJSA-M

FDA UNII

87FG30X25H

1 2D Structure

Cholesteryl Sodium Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

2.1.2 InChI

InChI=1S/C27H46O4S.Na/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);/q;+1/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

2.1.3 InChI Key

LMPVQXVJTZWENW-KPNWGBFJSA-M

2.1.4 Canonical SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

2.1.5 Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C.[Na+]

2.2 Other Identifiers

2.2.1 UNII

87FG30X25H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2864-50-8

2. Cholesteryl Sodium Sulfate

3. Cholesterol 3-sulfate Sodium Salt

4. Sodium Cholesteryl Sulphate

5. 87fg30x25h

6. Cholesteryl Sulfate (sodium)

7. Sodium;[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] Sulfate

8. Unii-87fg30x25h

9. Mfcd00079091

10. Cholesterylsodiumsulfate

11. Cholest-5-en-3-ol (3beta)-, Hydrogen Sulfate, Sodium Salt

12. Schembl158707

13. 3beta-cholesteryl Sodium Sulfate

14. Chembl4475544

15. Dtxsid00951301

16. Sodium Cholest-5-en-3-yl Sulfate

17. Akos015856623

18. Akos015917524

19. Hy-111355b

20. Sodium Cholesteryl Sulfate [ii]

21. Sodium Cholesteryl Sulfate [inci]

22. As-71701

23. Cholesterol 3-sulphate Sodium Salt

24. Cs-0102499

25. C74467

26. Cholesterol-3-sulfate, Sodium Salt, Min. 95%

27. A876669

28. 5-cholesten-3.beta.-ol Sulfate Sodium Salt

29. 5-cholesten-3.beta.-ol Sulphate Sodium Salt

30. J-017176

31. Q27269819

32. Cholest-5-en-3-ol (3beta)-, 3-(hydrogen Sulfate), Sodium Salt (1:1)

33. Sodium Cholesteryl Sulfate; 5-cholesten-3beta-ol Sulfate Sodium Salt; Cholesterol-3-sulfate Sodium Salt

34. Sodium;[(3s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] Sulfate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₅NaO₄S
Molecular Weight	488.7 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	488.29362537 g/mol
Monoisotopic Mass	488.29362537 g/mol
Topological Polar Surface Area	74.8 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	819
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2