3-(2-hydroxy-7-{5-[(8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl]tetrahydrofuran-2-yl}heptyl)-5-methylfuran-2(5H)-one
PubChem CID: 70697803
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| Compound Synonyms | Gigantetronenin, CHEBI:65962, Q27134463, 3-(2-hydroxy-7-{5-[(8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl]tetrahydrofuran-2-yl}heptyl)-5-methylfuran-2(5H)-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | LFIZQGRMDGWRQH-PFONDFGASA-N |
| Fcsp3 | 0.8648648648648649 |
| Rotatable Bond Count | 27.0 |
| Heavy Atom Count | 44.0 |
| Compound Name | 3-(2-hydroxy-7-{5-[(8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl]tetrahydrofuran-2-yl}heptyl)-5-methylfuran-2(5H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.481 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-hydroxy-7-[5-[(Z)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -7.665753600000004 |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-16-17-20-31(38)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14- |
| Smiles | CCCCCCCCCCCC/C=C\CCC(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O |
| Xlogp | 9.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C37H66O7 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients