Gigantriocin
PubChem CID: 178221
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| Compound Synonyms | Gigantriocin, 134955-49-0, 2(5H)-Furanone, 5-methyl-3-(7-(tetrahydro-5-(1,4,5-trihydroxynonadecyl)-2-furanyl)heptyl)-, 2-methyl-4-[7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl]-2H-furan-5-one, 2-methyl-4-(7-(5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl)heptyl)-2H-furan-5-one, DTXSID80928834, 5-Methyl-3-{7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl}furan-2(5H)-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-4-[7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C35H64O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMYIQOSLQPVVAD-UHFFFAOYSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -3.891 |
| Rotatable Bond Count | 26.0 |
| Logd | 5.071 |
| Compound Name | Gigantriocin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.47 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 580.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.220824200000003 |
| Inchi | InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(36)32(37)24-25-33(38)34-26-23-30(41-34)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCC2=CC(OC2=O)C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tulipa Gesneriana (Plant) Rel Props:Source_db:cmaup_ingredients