(3S,9R,10R)-10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol
PubChem CID: 162842723
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,9R,10R)-10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C17H23ClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MORPELUWUARUFU-GVDBMIGSSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.357 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.346 |
| Compound Name | (3S,9R,10R)-10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.139 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7513964 |
| Inchi | InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2/t15-,16+,17+/m0/s1 |
| Smiles | C=CCCCCC[C@H]([C@@H](CC#CC#C[C@H](C=C)O)O)Cl |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients