5-hydroxy-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-9-oxotridecyl]-5-methylfuran-2-one
PubChem CID: 10393702
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| Compound Synonyms | CHEMBL454755 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-hydroxy-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-9-oxotridecyl]-5-methylfuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C35H62O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDHXFGANCMGBFE-NHYVETCYSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -5.122 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.501 |
| Compound Name | 5-hydroxy-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-9-oxotridecyl]-5-methylfuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 594.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.394018800000004 |
| Inchi | InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-15-18-23-30(37)32-25-26-33(41-32)31(38)24-19-22-29(36)21-17-14-12-11-13-16-20-28-27-35(2,40)42-34(28)39/h27,30-33,37-38,40H,3-26H2,1-2H3/t30-,31-,32-,33-,35?/m1/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(=O)CCCCCCCCC2=CC(OC2=O)(C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Source_db:cmaup_ingredients