Aculeatin F
PubChem CID: 24853600
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| Compound Synonyms | ACULEATIN F, (2R,4R,6R)-2-hydroxy-4-undecyl-5,7-dioxadispiro(5.1.58.26)pentadeca-9,12-dien-11-one, (2R,4R,6R)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one, (2R,4R,6R)-2-hydroxy-4-undecyl-5,7-dioxadispiro(5.1.5^(8).2^(6))pentadeca-9,12-dien-11-one, (2R,4R,6R)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.5^{8}.2^{6}]pentadeca-9,12-dien-11-one, CHEMBL256566 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4R,6R)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C24H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDRKXTBGPRXZHI-CQOQZXRMSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -5.967 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.083 |
| Compound Name | Aculeatin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.501196800000001 |
| Inchi | InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-22-18-21(26)19-24(27-22)17-16-23(28-24)14-12-20(25)13-15-23/h12-15,21-22,26H,2-11,16-19H2,1H3/t21-,22-,24-/m1/s1 |
| Smiles | CCCCCCCCCCC[C@@H]1C[C@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all