15-Propylbicyclo[14.2.2]icosa-1(19),16(20),17-trien-2-yne-17,20-diol
PubChem CID: 162889879
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| Compound Synonyms | CHEBI:203332, 15-propylbicyclo[14.2.2]icosa-1(19),16(20),17-trien-2-yne-17,20-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (15S)-15-propylbicyclo[14.2.2]icosa-1(19),16(20),17-trien-2-yne-17,20-diol |
| Prediction Hob | 1.0 |
| Xlogp | 8.7 |
| Molecular Formula | C23H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHFZKMAGUORSAM-FQEVSTJZSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -5.039 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.786 |
| Compound Name | 15-Propylbicyclo[14.2.2]icosa-1(19),16(20),17-trien-2-yne-17,20-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.5091426000000006 |
| Inchi | InChI=1S/C23H34O2/c1-2-14-20-16-13-11-9-7-5-3-4-6-8-10-12-15-19-17-21(24)23(20)22(25)18-19/h17-18,20,24-25H,2-11,13-14,16H2,1H3/t20-/m0/s1 |
| Smiles | CCC[C@H]1CCCCCCCCCCCC#CC2=CC(=C1C(=C2)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients