Pakyonol
PubChem CID: 14016421
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| Compound Synonyms | Pakyonol, 4-methoxy-2,15-dioxapentacyclo[20.2.2.216,19.13,7.110,14]triaconta-1(24),3,5,7(30),10(29),11,13,16,18,22,25,27-dodecaen-17-ol, 4-methoxy-2,15-dioxapentacyclo(20.2.2.216,19.13,7.110,14)triaconta-1(24),3,5,7(30),10(29),11,13,16,18,22,25,27-dodecaen-17-ol, CHEMBL3221388, 114728-16-4 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-2,15-dioxapentacyclo[20.2.2.216,19.13,7.110,14]triaconta-1(24),3,5,7(30),10(29),11,13,16,18,22,25,27-dodecaen-17-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C29H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACTNIVURBGOQCE-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -7.457 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.474 |
| Compound Name | Pakyonol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.5103244181818205 |
| Inchi | InChI=1S/C29H26O4/c1-31-28-16-12-23-8-7-21-3-2-4-25(17-21)33-27-15-11-22(18-26(27)30)6-5-20-9-13-24(14-10-20)32-29(28)19-23/h2-4,9-19,30H,5-8H2,1H3 |
| Smiles | COC1=C2C=C(CCC3=CC(=CC=C3)OC4=C(C=C(CCC5=CC=C(O2)C=C5)C=C4)O)C=C1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plagiochasma Intermedium (Plant) Rel Props:Source_db:cmaup_ingredients