(1S,3R,8S,9R,10S,13R,16S,17S)-8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
PubChem CID: 46173836
Connections displayed (default: 10).
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| Compound Synonyms | Ginkgolide M, 15291-78-8 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,8S,9R,10S,13R,16S,17S)-8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C20H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDKROYXEHCYLJQ-DWAYRYCKSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.676 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.165 |
| Compound Name | (1S,3R,8S,9R,10S,13R,16S,17S)-8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2162924000000013 |
| Inchi | InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10?,11?,12+,16-,18?,19?,20+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C(C34[C@]25C(=O)O[C@@H]3[C@@H]([C@H](C46[C@H](O5)OC(=O)C6O)C(C)(C)C)O)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