(E,R)-Heptadeca-1,9-dien-4,6-diyne-3-ol
PubChem CID: 56935896
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| Compound Synonyms | Falcarinol, Heptadeca-1,9E-dien-4,6-diyne-3R-ol, CHEBI:137840, (E,R)-Heptadeca-1,9-dien-4,6-diyne-3-ol, (3R,9E)-heptadeca-1,9-diene-4,6-diyn-3-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R,9E)-heptadeca-1,9-dien-4,6-diyn-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C17H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGJAEDFOKNAMQD-SXSDINLZSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.15 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.52 |
| Compound Name | (E,R)-Heptadeca-1,9-dien-4,6-diyne-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 244.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2858436 |
| Inchi | InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10+/t17-/m1/s1 |
| Smiles | CCCCCCC/C=C/CC#CC#C[C@@H](C=C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients