EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

REF. STANDARDS & IMPURITIES

1 USP , 6 Others

otherSolutions
1 USP
6 Others

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

0 DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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

Actein

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