ginkgolide K
PubChem CID: 101553595
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| Compound Synonyms | ginkgolide K, 153355-70-5, (1R,3R,6R,7S,8S,10R,11R,12R,13R)-8-tert-Butyl-6,12-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-16-ene-5,15,18-trione, AKOS040759331, AC-35044, DA-53557, (1R,3R,6R,7S,8S,10R,11R,12R,13R)-8-tert-butyl-6,12-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0(1),(1)(1).0(3),?.0?,(1)(1).0(1)(3),(1)?]nonadec-16-ene-5,15,18-trione |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,3R,6R,7S,8S,10R,11R,12R,13R)-8-tert-butyl-6,12-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-16-ene-5,15,18-trione |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C20H22O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MGXAKXRVQRODDX-GNQXGQJISA-N |
| Fcsp3 | 0.75 |
| Logs | -4.406 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.849 |
| Compound Name | ginkgolide K |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3565994000000012 |
| Inchi | InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2,3)4)18(19)12(22)14(24)28-16(18)29-20(9,19)15(25)26-8/h7-8,10-12,16,21-22H,5H2,1-4H3/t7-,8+,10+,11-,12-,16-,18-,19-,20-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]34[C@@]25C(=O)O[C@@H]3C[C@H]([C@@]46[C@H](C(=O)O[C@H]6O5)O)C(C)(C)C)O)OC1=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients