(1S,2S,7S,8R,9R,12R,21R)-1,2,8,9,17,18,22,22-octahydroxy-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraene-5,14-dione
PubChem CID: 162881660
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,7S,8R,9R,12R,21R)-1,2,8,9,17,18,22,22-octahydroxy-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraene-5,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Molecular Formula | C19H18O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALNFFELGYXTKSO-SFUVMVBISA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -1.354 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.275 |
| Compound Name | (1S,2S,7S,8R,9R,12R,21R)-1,2,8,9,17,18,22,22-octahydroxy-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraene-5,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.07 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 470.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6730472545454556 |
| Inchi | InChI=1S/C19H18O14/c20-6-1-4-9-10-5(2-8(21)19(29,18(10,27)28)33-14(9)11(6)22)16(25)32-13-7(31-15(4)24)3-30-17(26)12(13)23/h1-2,7-8,10,12-13,17,20-23,26-29H,3H2/t7-,8+,10+,12-,13-,17-,19+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]([C@@H](O1)O)O)OC(=O)C3=C[C@@H]([C@]4(C([C@@H]3C5=C(O4)C(=C(C=C5C(=O)O2)O)O)(O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients