[(1S,4aR,5R,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
PubChem CID: 162838748
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aR,5R,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZADHKDJEBBARE-JFZIBLGGSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.41 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.248 |
| Compound Name | [(1S,4aR,5R,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.967577200000001 |
| Inchi | InChI=1S/C22H28O10/c1-10-8-14(30-20(28)11-2-4-12(24)5-3-11)13-6-7-29-21(16(10)13)32-22-19(27)18(26)17(25)15(9-23)31-22/h2-7,10,13-19,21-27H,8-9H2,1H3/t10-,13+,14-,15-,16-,17-,18+,19-,21+,22+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients