MolPort-001-740-463

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

1 USP Standards, 6 Other Ref. Standards

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Also known as: 18642-44-9, I14qo4lw9v, Chebi:70241, [(1s,1'r,2s,3'r,4r,4'r,5r,5'r,6'r,10's,12's,13's,16'r,18's,21'r)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate, Unii-i14qo4lw9v, Actein, hplc grade

Molecular Formula

C₃₇H₅₆O₁₁

Molecular Weight

676.8 g/mol

InChI Key

NEWMWGLPJQHSSQ-PSDKAYTQSA-N

FDA UNII

I14QO4LW9V

actein is a natural product found in Actaea elata, Actaea europaea, and other organisms with data available.

1 2D Structure

MolPort-001-740-463

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate

2.1.2 InChI

InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1

2.1.3 InChI Key

NEWMWGLPJQHSSQ-PSDKAYTQSA-N

2.1.4 Canonical SMILES

CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C

2.1.5 Isomeric SMILES

C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C

2.2 Other Identifiers

2.2.1 UNII

I14QO4LW9V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 18642-44-9

2. I14qo4lw9v

3. Chebi:70241

4. [(1s,1'r,2s,3'r,4r,4'r,5r,5'r,6'r,10's,12's,13's,16'r,18's,21'r)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] Acetate

5. Unii-i14qo4lw9v

6. Actein, Hplc Grade

7. Actein [usp-rs]

8. Actein [who-dd]

9. 26s-actein

10. Actein, (-)-

11. Megxp0_000289

12. Chembl3391990

13. Dtxsid7033153

14. Schembl12311788

15. Acon0_000183

16. Acon1_001879

17. Hy-n6872

18. Mfcd25371991

19. Zinc95627840

20. Akos032962095

21. Ncgc00180046-01

22. Cs-0082050

23. Brd-k55497146-001-01-0

24. Q27138579

25. 26s-actein (constituent Of Black Cohosh) [dsc]

26. Actein, United States Pharmacopeia (usp) Reference Standard

27. .beta.-d-xylopyranoside, (3.beta.,12.beta.,16.beta.,23r,24r,25s,26s)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cyclolanostan-3-yl

28. [(1'r,3'r,4'r,5'r,6'r,12's,13's,16'r,18's,21'r)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] Acetate

29. B-d-xylopyranoside,(3b,12b,16b,23r,24r,25s,26s)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cyclolanostan-3-yl

30. Beta-d-xylopyranoside, (3beta,12beta)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cycloanostan-3-yl

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₅₆O₁₁
Molecular Weight	676.8 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	676.38226260 g/mol
Monoisotopic Mass	676.38226260 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1390
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1