[(9S,10R)-3-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-1-methoxy-5,6,9,10-tetrahydronaphtho[1,2-f][1]benzofuran-10-yl]methyl acetate
PubChem CID: 155516075
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4442913 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9S,10R)-3-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-1-methoxy-5,6,9,10-tetrahydronaphtho[1,2-f][1]benzofuran-10-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBJDLKGJDZONCO-KDYSTLNUSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -4.939 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.035 |
| Compound Name | [(9S,10R)-3-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-1-methoxy-5,6,9,10-tetrahydronaphtho[1,2-f][1]benzofuran-10-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 462.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.405952305882353 |
| Inchi | InChI=1S/C27H26O7/c1-14(28)33-13-21-20-12-19-15(4-5-16-8-18(29)11-25(32-3)26(16)19)9-23(20)34-27(21)17-6-7-22(30)24(10-17)31-2/h6-12,21,27,29-30H,4-5,13H2,1-3H3/t21-,27+/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H](OC2=C1C=C3C(=C2)CCC4=C3C(=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients