[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
PubChem CID: 44439686
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| Compound Synonyms | CHEMBL391454 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C22H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLACGTLACKLUJX-IDFFTYOGSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.201 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.231 |
| Compound Name | [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6799672545454554 |
| Inchi | InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15-,16+,17-,18+,19-,21-,22+/m0/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all