[(3R,8S,9Z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 101889829
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| Compound Synonyms | CHEMBL3358036, BDBM50031335 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R,8S,9Z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT99 |
| Xlogp | 6.6 |
| Molecular Formula | C27H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OECWBZDIEAHTKW-LGDYLFJGSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -4.488 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.849 |
| Compound Name | [(3R,8S,9Z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.016847600000002 |
| Inchi | InChI=1S/C27H32O5/c1-4-6-7-8-9-10-11-15-24(16-13-12-14-23(28)5-2)32-27(30)20-18-22-17-19-25(29)26(21-22)31-3/h5,11,15,17-21,23-24,28-29H,2,4,6-10H2,1,3H3/b15-11-,20-18+/t23-,24+/m1/s1 |
| Smiles | CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)OC(=O)/C=C/C1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients