(2S)-4-[(2R)-2-hydroxy-7-[(2S,5R)-5-[(1S)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
PubChem CID: 46878354
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| Compound Synonyms | CHEMBL606761 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-4-[(2R)-2-hydroxy-7-[(2S,5R)-5-[(1S)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C35H64O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFRBLIGIRLWBKM-ZVBCWRLVSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.445 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.754 |
| Compound Name | (2S)-4-[(2R)-2-hydroxy-7-[(2S,5R)-5-[(1S)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.465 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.465 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 596.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.356118000000003 |
| Inchi | InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-14-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31?,32?,33-,34+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCC(C(CC[C@@H]([C@H]1CC[C@@H](O1)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Xylopia Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients