pentacosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 101928789
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentacosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 14.9 |
| Molecular Formula | C34H58O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVFCQHVXXOWKMY-BYCLXTJYSA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -1.985 |
| Rotatable Bond Count | 27.0 |
| Logd | 1.15 |
| Compound Name | pentacosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.434 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 530.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.853012905263162 |
| Inchi | InChI=1S/C34H58O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-38-34(37)28-26-31-25-27-32(35)33(36)30-31/h25-28,30,35-36H,2-24,29H2,1H3/b28-26+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients