(2E,6E,11S,13E)-1-(2,5-dihydroxy-3-methylphenyl)-15-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione
PubChem CID: 163185341
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,6E,11S,13E)-1-(2,5-dihydroxy-3-methylphenyl)-15-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C27H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYCXEUJWEYAKOG-MCKFQWRYSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.989 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.713 |
| Compound Name | (2E,6E,11S,13E)-1-(2,5-dihydroxy-3-methylphenyl)-15-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.326545200000002 |
| Inchi | InChI=1S/C27H38O5/c1-18(8-7-9-20(3)25(30)12-13-27(5,6)32)14-23(28)15-19(2)10-11-22-17-24(29)16-21(4)26(22)31/h10,12-14,16-17,20,29,31-32H,7-9,11,15H2,1-6H3/b13-12+,18-14+,19-10+/t20-/m0/s1 |
| Smiles | CC1=CC(=CC(=C1O)C/C=C(\C)/CC(=O)/C=C(\C)/CCC[C@H](C)C(=O)/C=C/C(C)(C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Handelia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients