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Also known as: 15291-77-7, Ginkolide b, Gingko lactone, Bn 52021, Sr-01000597598, Bn52021

Molecular Formula

C₂₀H₂₄O₁₀

Molecular Weight

424.4 g/mol

InChI Key

SQOJOAFXDQDRGF-UHFFFAOYSA-N

8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0,.0,.0,.0,]nonadecane-5,15,18-trione is a natural product found in Ginkgo and Ginkgo biloba with data available.

1 2D Structure

Ginkgolide B

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

2.1.2 InChI

InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3

2.1.3 InChI Key

SQOJOAFXDQDRGF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bn 52021

2. Bn-52021

3. Ginkgolide B, (1beta)-isomer

4. Ginkolide B

2.2.2 Depositor-Supplied Synonyms

1. 15291-77-7

2. Ginkolide B

3. Gingko Lactone

4. Bn 52021

5. Sr-01000597598

6. Bn52021

7. Ginklide B

8. Gink;lide B

9. 7-deoxyginkgolide C

10. Chembl266625

11. Schembl14279903

12. 1-hydroxy-(1beta)-ginkgolide A

13. Bcp25992

14. Mfcd05662347

15. Nsc110257

16. Pdsp1_000734

17. Pdsp2_000724

18. Akos015895882

19. Nsc-110257

20. Tert-butyl-trihydroxy-methyl-[?]trione

21. Ncgc00025245-01

22. As-56165

23. Db-043166

24. L000993

25. Sr-01000597598-1

26. Sr-01000597598-3

27. 8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

28. 99796-69-7

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₄O₁₀
Molecular Weight	424.4 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	1
Exact Mass	424.13694696 g/mol
Monoisotopic Mass	424.13694696 g/mol
Topological Polar Surface Area	149 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	925
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1