1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-tert-butyl-6,9,12,17-tetrahydroxy-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/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3

2.1.3 InChI Key

AMOGMTLMADGEOQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bn 52022

2. Bn-52022

2.2.2 Depositor-Supplied Synonyms

1. 15291-76-6

2. Ginkgokide C

3. Ginkgolide-c

4. 1alpha,7beta-dihydroxyginkgolide A

5. Ginkgolide C (~90%)

6. Erucicacidmethylester

7. Nsc335757

8. Nsc-335757

9. Ls-14795

10. Db-043165

11. 1,7-dihydroxy-(1alpha,7beta)-ginkgolide A

12. N1908

13. L001208

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₄O₁₁
Molecular Weight	440.4 g/mol
XLogP3	-1.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	1
Exact Mass	440.13186158 g/mol
Monoisotopic Mass	440.13186158 g/mol
Topological Polar Surface Area	169 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	957
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	12
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Ginkgolide C