[(6S)-6-hydroxypentacosyl] pentanoate
PubChem CID: 162955805
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(6S)-6-hydroxypentacosyl] pentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.2 |
| Molecular Formula | C30H60O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATIJEYKWILXYJC-LJAQVGFWSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -7.242 |
| Rotatable Bond Count | 28.0 |
| Logd | 4.874 |
| Compound Name | [(6S)-6-hydroxypentacosyl] pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.454 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.454 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 468.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.578303400000001 |
| Inchi | InChI=1S/C30H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29(31)26-23-21-24-28-33-30(32)27-6-4-2/h29,31H,3-28H2,1-2H3/t29-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCOC(=O)CCCC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnadenia Conopsea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Neolitsea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients