1-O-butanoyllycorine
PubChem CID: 25147571
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| Compound Synonyms | 1-O-butanoyllycorine, CHEMBL481180 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSXFFYXJBILABT-VVHHDAOASA-N |
| Fcsp3 | 0.55 |
| Logs | -3.442 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.442 |
| Compound Name | 1-O-butanoyllycorine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 357.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8320864307692317 |
| Inchi | InChI=1S/C20H23NO5/c1-2-3-17(23)26-20-14(22)6-11-4-5-21-9-12-7-15-16(25-10-24-15)8-13(12)18(20)19(11)21/h6-8,14,18-20,22H,2-5,9-10H2,1H3/t14-,18-,19+,20+/m0/s1 |
| Smiles | CCCC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycoris Traubii (Plant) Rel Props:Source_db:cmaup_ingredients