Brassicasterol

Synopsis, Chemistry

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Also known as: 474-67-9, Brassicasterin, Ergosta-5,22(e)-dien-3beta-ol, Ergosta-5,22-dien-3-ol, (3b,22e)-, Ergosta-5,22e-dien-3beta-ol, 2b0kg2xfof

Molecular Formula

C₂₈H₄₆O

Molecular Weight

398.7 g/mol

InChI Key

OILXMJHPFNGGTO-ZAUYPBDWSA-N

FDA UNII

2B0KG2XFOF

Brassicasterol is a steroid derivative characterized by the hydroxyl group in position C-3 of the steroid skeleton, elimination of carbon 24.2 of the alkyl substituent, and unsaturated bonds in position 5-6 of the B ring, and position 22-23 in the alkyl substituent. It is synthesized by several unicellular algae and some terrestrial plants.

1 2D Structure

Brassicasterol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

2.1.2 InChI

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1

2.1.3 InChI Key

OILXMJHPFNGGTO-ZAUYPBDWSA-N

2.1.4 Canonical SMILES

CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

2.1.5 Isomeric SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

2.2 Other Identifiers

2.2.1 UNII

2B0KG2XFOF

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 24 Beta-methylcholesta-5,22-dien-3 Beta-ol

2. Epibrassicasterol

3. Ergosta-5,22-dien-3 Beta-ol

4. Trans-22-dehydrocampestrol

2.3.2 Depositor-Supplied Synonyms

1. 474-67-9

2. Brassicasterin

3. Ergosta-5,22(e)-dien-3beta-ol

4. Ergosta-5,22-dien-3-ol, (3b,22e)-

5. Ergosta-5,22e-dien-3beta-ol

6. 2b0kg2xfof

7. (3s,8s,9s,10r,13r,14s,17r)-17-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

8. 5,22-cholestadien-24beta-methyl-3beta-ol

9. 24(r)-methylcholesta-5,22e-dien-3beta-ol

10. Unii-2b0kg2xfof

11. Ergosta-5,22-dien-3beta-ol

12. 24-methylcholesta-5,22-dien-3beta-ol

13. Einecs 207-486-5

14. 5,22-ergostadienol

15. 5,22-ergostadien-3beta-ol

16. Schembl165980

17. Chebi:3168

18. Brassicasterol [who-dd]

19. Dtxsid80197124

20. Brassicasterol, From Semisynthetic

21. Zinc4097813

22. Lmst01030098

23. (22e)-ergosta-5,22-dien-3beta-ol

24. 24-methyl Cholest-5,22-dien-3beta-ol

25. (3beta,22e)-ergosta-5,22-dien-3-ol

26. As-78829

27. Hy-113289

28. Cs-0059521

29. Ergosta-5,22-dien-3-ol, (3beta,22e)-

30. C08813

31. E80559

32. (3.beta.,22e)-ergosta-5,22-dien-3-ol

33. 24-methyl Cholest-5,22-dien-3.beta.-ol

34. Q2700587

35. (22e,24r)-24-methylcholesta-5,22-dien-3beta-ol

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₄₆O
Molecular Weight	398.7 g/mol
XLogP3	8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	398.354866087 g/mol
Monoisotopic Mass	398.354866087 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	659
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1