Aculeatol E
PubChem CID: 24853674
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| Compound Synonyms | ACULEATOL E, CHEBI:65368, (2R,4R,6S,8R,13S)-4,13-dihydroxy-2-tridecyl-1,7-dioxadispiro[5.1.5.2]pentadec-9-en-11-one, (2R,4R,6S,8R,9S)-4,9-dihydroxy-2-tridecyl-1,7-dioxadispiro[5.1.5.2]pentadec-12-en-11-one, (2R,4R,6S,8R,9S)-2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one, (2R,4R,6S,8R,13S)-4,13-dihydroxy-2-tridecyl-1,7-dioxadispiro(5.1.5.2)pentadec-9-en-11-one, (2R,4R,6S,8R,9S)-2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro(5.1.5^(8).2^(6))pentadec-12-en-11-one, (2R,4R,6S,8R,9S)-2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro(5.1.58.26)pentadec-12-en-11-one, (2R,4R,6S,8R,9S)-2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro[5.1.5^{8}.2^{6}]pentadec-12-en-11-one, (2R,4R,6S,8R,9S)-4,9-Dihydroxy-2-tridecyl-1,7-dioxadispiro(5.1.5.2)pentadec-12-en-11-one, CHEMBL439056, Q27133810 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4R,6S,8R,9S)-2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C26H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBFNRKJKPNNCHD-JMTTVTNBSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -5.528 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.969 |
| Compound Name | Aculeatol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.591824600000001 |
| Inchi | InChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-18-22(28)20-26(30-23)17-16-25(31-26)15-14-21(27)19-24(25)29/h14-15,22-24,28-29H,2-13,16-20H2,1H3/t22-,23-,24+,25+,26+/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@]2(O1)CC[C@@]3(O2)C=CC(=O)C[C@@H]3O)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