6-o-(4-Methoxybenzoyl)ajugol
PubChem CID: 11477204
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| Compound Synonyms | 6-o-(4-methoxybenzoyl)ajugol, 146564-46-7 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C23H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYZRNRJFBKBHEC-ANWGMTKTSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -2.849 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.805 |
| Compound Name | 6-o-(4-Methoxybenzoyl)ajugol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5125766352941183 |
| Inchi | InChI=1S/C23H30O11/c1-23(29)9-14(32-20(28)11-3-5-12(30-2)6-4-11)13-7-8-31-21(16(13)23)34-22-19(27)18(26)17(25)15(10-24)33-22/h3-8,13-19,21-22,24-27,29H,9-10H2,1-2H3/t13-,14+,15+,16+,17+,18-,19+,21-,22-,23-/m0/s1 |
| Smiles | C[C@@]1(C[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)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients