Also known as: 465-99-6, Caulosapogenin, Hederagenol, Astrantiagenin e, Hederagenic acid, (4as,6ar,6as,6br,8ar,9r,10s,12ar,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Molecular Formula

C₃₀H₄₈O₄

Molecular Weight

472.7 g/mol

InChI Key

PGOYMURMZNDHNS-MYPRUECHSA-N

FDA UNII

RQF57J8212

hederagenin is a natural product found in Zygophyllum obliquum, Sapindus emarginatus, and other organisms with data available.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

2.1.2 InChI

InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

2.1.3 InChI Key

PGOYMURMZNDHNS-MYPRUECHSA-N

2.1.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C

2.1.5 Isomeric SMILES

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O

2.2 Other Identifiers

2.2.1 UNII

RQF57J8212

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cyclocaric Acid A

2.3.2 Depositor-Supplied Synonyms

1. 465-99-6

2. Caulosapogenin

3. Hederagenol

4. Astrantiagenin E

5. Hederagenic Acid

6. (4as,6ar,6as,6br,8ar,9r,10s,12ar,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic Acid

7. Chebi:69579

8. 4-epi-hederagenin

9. Rqf57j8212

10. Nsc-24954

11. Olean-12-en-28-oic Acid, 3,23-dihydroxy-, (3b,4a)-

12. (3beta)-3,23-dihydroxyolean-12-en-28-oic Acid

13. (3-beta,4-alpha)-3,23-dihydroxyolean-12-en-28-oic Acid

14. Hederagenine

15. Nsc 24954

16. (3beta,4alpha)-3,23-dihydroxyolean-12-en-28-oic Acid

17. Einecs 207-369-9

18. Unii-rqf57j8212

19. Hederagenin,(s)

20. Hederagenin [mi]

21. Olean-12-en-28-oic Acid, 3.beta.,23-dihydroxy-

22. Olean-12-en-28-oic Acid, 3beta,23-dihydroxy-

23. Hederagenin, (+)-

24. Schembl359809

25. Olean-12-en-28-oic Acid, 3,23-dihydroxy-, (3.beta.,4.alpha.)-

26. Chembl486400

27. Hederagenin, >=97% (hplc)

28. Dtxsid301029412

29. Hy-n0256

30. Nsc24954

31. Olean-12-en-28-oic Acid, 3,23-dihydroxy-, (3-beta,4-alpha)-

32. Olean-12-en-28-oic Acid, 3,23-dihydroxy-, (3beta,4alpha)-

33. Zinc3946009

34. Bdbm50442880

35. Mfcd00017385

36. S3899

37. Akos016036289

38. Ccg-269472

39. Cs-5454

40. As-68383

41. Olean-12-en-28-oic Acid,23-dihydroxy-

42. H1645

43. N1306

44. 3ss,4a-3,23-dihydroxyolean-12-en-28-oicacid

45. 465h996

46. A872247

47. Olean-12-en-28-oic Acid, 3-beta,23-dihydroxy-

48. Q-100493

49. Q5697238

50. 3beta,4alpha-3,23-dihydroxyolean-12-en-28-oic Acid

51. Olean-12-en-28-oic Acid,23-dihydroxy-, (3.beta.,4.alpha.)-

52. (4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic Acid

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₈O₄
Molecular Weight	472.7 g/mol
XLogP3	6.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	472.35526001 g/mol
Monoisotopic Mass	472.35526001 g/mol
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	908
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

Hederagenin

Hederagenin

ACCESS ALL DATA

Browse all information

CHEMISTRY

Discover Molecule Insights

REF. STANDARDS & IMPURITIES

2 Others

Filters