1,6-Bis[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
PubChem CID: 14630663
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| Compound Synonyms | SCHEMBL1974264 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6-bis[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDIPZSHKEZTSRZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -3.815 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.912 |
| Compound Name | 1,6-Bis[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.781589341176471 |
| Inchi | InChI=1S/C29H26O5/c1-34-28-16-27(33)25(13-18-4-9-22(31)10-5-18)23-11-6-19-15-26(32)20(14-24(19)29(23)28)12-17-2-7-21(30)8-3-17/h2-5,7-10,14-16,30-33H,6,11-13H2,1H3 |
| Smiles | COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=CC(=C(C=C42)CC5=CC=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients