(1S,8E,18E,23R,24S,25S,26R)-4,14,15,24,25,26-hexahydroxy-2,21,27-trioxatetracyclo[21.3.1.13,7.012,17]octacosa-3,5,7(28),8,12,14,16,18-octaene-10,20-dione
PubChem CID: 162649813
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| Compound Synonyms | CHEMBL4747791 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,8E,18E,23R,24S,25S,26R)-4,14,15,24,25,26-hexahydroxy-2,21,27-trioxatetracyclo[21.3.1.13,7.012,17]octacosa-3,5,7(28),8,12,14,16,18-octaene-10,20-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C25H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNFDIWVVYYNXHH-XQBAVTGNSA-N |
| Fcsp3 | 0.28 |
| Logs | -3.104 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.006 |
| Compound Name | (1S,8E,18E,23R,24S,25S,26R)-4,14,15,24,25,26-hexahydroxy-2,21,27-trioxatetracyclo[21.3.1.13,7.012,17]octacosa-3,5,7(28),8,12,14,16,18-octaene-10,20-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 500.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.706093866666667 |
| Inchi | InChI=1S/C25H24O11/c26-15-4-1-12-2-5-16(27)19(7-12)35-25-24(33)23(32)22(31)20(36-25)11-34-21(30)6-3-13-9-17(28)18(29)10-14(13)8-15/h1-7,9-10,20,22-25,27-29,31-33H,8,11H2/b4-1+,6-3+/t20-,22-,23+,24-,25-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=CC(=C3)/C=C/C(=O)CC4=CC(=C(C=C4/C=C/C(=O)O1)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients