(1S,2R,4R,6Z,8S,9R)-9-hydroxy-6-[hydroxy(phenyl)methylidene]-1-methyl-2,4,8-tris(3-methylbut-2-enyl)-10-oxatricyclo[6.2.1.04,9]undecane-5,7-dione
PubChem CID: 163058942
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,4R,6Z,8S,9R)-9-hydroxy-6-[hydroxy(phenyl)methylidene]-1-methyl-2,4,8-tris(3-methylbut-2-enyl)-10-oxatricyclo[6.2.1.04,9]undecane-5,7-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C33H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMDQKBXRAVFXOB-QWZYZMRVSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.291 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.442 |
| Compound Name | (1S,2R,4R,6Z,8S,9R)-9-hydroxy-6-[hydroxy(phenyl)methylidene]-1-methyl-2,4,8-tris(3-methylbut-2-enyl)-10-oxatricyclo[6.2.1.04,9]undecane-5,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.284544905263161 |
| Inchi | InChI=1S/C33H42O5/c1-21(2)13-14-25-19-31(17-15-22(3)4)28(35)26(27(34)24-11-9-8-10-12-24)29(36)32(18-16-23(5)6)20-30(25,7)38-33(31,32)37/h8-13,15-16,25,34,37H,14,17-20H2,1-7H3/b27-26-/t25-,30+,31-,32+,33-/m1/s1 |
| Smiles | CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(\C3=CC=CC=C3)/O)/C(=O)[C@]4([C@@]2(O[C@]1(C4)C)O)CC=C(C)C)CC=C(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients