(1R,6R,8S,9R,10S,13S,16R,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
PubChem CID: 45358012
Connections displayed (default: 10).
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| Compound Synonyms | Ginkgolide J, 107438-79-9, AKOS015963173, AC-19601, AC-34994 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,6R,8S,9R,10S,13S,16R,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C20H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMEHVEUFNRJAAV-SVUJFZTISA-N |
| Fcsp3 | 0.85 |
| Logs | -4.203 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.503 |
| Compound Name | (1R,6R,8S,9R,10S,13S,16R,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.165892400000001 |
| Inchi | InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7-,8+,9-,10-,11+,15?,17?,18?,19+,20+/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)O)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