(1R,9R,10S,12R,13E)-5,7-dihydroxy-12-(2-hydroxypropan-2-yl)-1-methyl-15-methylidene-9-(2-methylpropyl)-2-oxatricyclo[8.8.0.03,8]octadeca-3,5,7,13-tetraene-4,6-dicarbaldehyde
PubChem CID: 155539091
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| Compound Synonyms | CHEMBL4513750 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,9R,10S,12R,13E)-5,7-dihydroxy-12-(2-hydroxypropan-2-yl)-1-methyl-15-methylidene-9-(2-methylpropyl)-2-oxatricyclo[8.8.0.03,8]octadeca-3,5,7,13-tetraene-4,6-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFZHGJFXQVRHCT-PLCWZELZSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.986 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.964 |
| Compound Name | (1R,9R,10S,12R,13E)-5,7-dihydroxy-12-(2-hydroxypropan-2-yl)-1-methyl-15-methylidene-9-(2-methylpropyl)-2-oxatricyclo[8.8.0.03,8]octadeca-3,5,7,13-tetraene-4,6-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.193445435294118 |
| Inchi | InChI=1S/C28H38O6/c1-16(2)12-19-22-13-18(27(4,5)33)10-9-17(3)8-7-11-28(22,6)34-26-21(15-30)24(31)20(14-29)25(32)23(19)26/h9-10,14-16,18-19,22,31-33H,3,7-8,11-13H2,1-2,4-6H3/b10-9+/t18-,19+,22-,28+/m0/s1 |
| Smiles | CC(C)C[C@@H]1[C@@H]2C[C@H](/C=C/C(=C)CCC[C@]2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients