(2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R,6R,7S)-1,6,7-trihydroxypentadecyl]oxolan-2-yl]dodecyl]-2H-furan-5-one
PubChem CID: 162840484
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R,6R,7S)-1,6,7-trihydroxypentadecyl]oxolan-2-yl]dodecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C36H66O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKTVCLDLTHHNFS-QTDOZRFKSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -5.722 |
| Rotatable Bond Count | 27.0 |
| Logd | 4.999 |
| Compound Name | (2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R,6R,7S)-1,6,7-trihydroxypentadecyl]oxolan-2-yl]dodecyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.486 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 594.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.355191600000005 |
| Inchi | InChI=1S/C36H66O6/c1-3-4-5-6-15-18-23-32(37)33(38)24-19-20-25-34(39)35-27-26-31(42-35)22-17-14-12-10-8-7-9-11-13-16-21-30-28-29(2)41-36(30)40/h28-29,31-35,37-39H,3-27H2,1-2H3/t29-,31-,32-,33+,34+,35+/m0/s1 |
| Smiles | CCCCCCCC[C@@H]([C@@H](CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients