Tibeticanol
PubChem CID: 11598276
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| Compound Synonyms | Tibeticanol, 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]benzene-1,3-diol, 5-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-4-(2-((E)-2-(3,5-dihydroxyphenyl)ethenyl)-4,5-dihydroxyphenyl)benzene-1,3-diol, 870150-60-0 |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C28H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRKNRUGVNBJHFV-AGYHSSTASA-N |
| Fcsp3 | 0.0 |
| Logs | -4.321 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.123 |
| Compound Name | Tibeticanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.326984533333333 |
| Inchi | InChI=1S/C28H22O8/c29-19-7-16(8-20(30)12-19)2-4-17-11-25(34)26(35)14-22(17)28-18(10-21(31)13-27(28)36)5-1-15-3-6-23(32)24(33)9-15/h1-14,29-36H/b4-2+,5-1+ |
| Smiles | C1=CC(=C(C=C1/C=C/C2=C(C(=CC(=C2)O)O)C3=CC(=C(C=C3/C=C/C4=CC(=CC(=C4)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients