Panaxjapyne C
PubChem CID: 52952433
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| Compound Synonyms | Panaxjapyne C, CHEBI:67996, Q27136479, (3S,9S,10S)-heptadec-16-en-4,6-diyne-3,9,10-triol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,9S,10S)-heptadec-16-en-4,6-diyne-3,9,10-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C17H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMNJVEQNPDFORU-ULQDDVLXSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.319 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.513 |
| Compound Name | Panaxjapyne C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8935303999999995 |
| Inchi | InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3,15-20H,1,4-7,10,13-14H2,2H3/t15-,16-,17-/m0/s1 |
| Smiles | CC[C@@H](C#CC#CC[C@@H]([C@H](CCCCCC=C)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients