(3S,8R,Z)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol
PubChem CID: 92043364
Connections displayed (default: 10).
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| Compound Synonyms | (3S,8R,Z)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol, 1194042-13-1, AKOS037514645 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,8R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C17H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWCNQXNAFCBLLV-OQDIJTRPSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.043 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.455 |
| Compound Name | (3S,8R,Z)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 260.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6857373999999994 |
| Inchi | InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m0/s1 |
| Smiles | CCCCCCC/C=C\[C@H](C#CC#C[C@H](C=C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratozamia Kuesteriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pteris Altissima (Plant) Rel Props:Source_db:cmaup_ingredients