(2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7S,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one
PubChem CID: 163029929
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7S,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C35H62O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMJPRIIHIZGOBN-WNNYVXLZSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.923 |
| Rotatable Bond Count | 25.0 |
| Logd | 2.798 |
| Compound Name | (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7S,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-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 | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.943418800000003 |
| Inchi | InChI=1S/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13-/t27-,29+,30+,31-,32-,33-,34-/m0/s1 |
| Smiles | CCCC[C@@H]([C@H](C/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients