(3S,5R)-5-[(6R,11R)-6,11-dihydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID: 10507740
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| Compound Synonyms | CHEMBL449176 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5R)-5-[(6R,11R)-6,11-dihydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C35H64O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGQPZGGOYKKJLX-HBMALLAXSA-N |
| Fcsp3 | 0.9428571428571428 |
| Logs | -6.446 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.466 |
| Compound Name | (3S,5R)-5-[(6R,11R)-6,11-dihydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-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 | -6.915118000000004 |
| Inchi | InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3/t28-,29-,30-,31+,32-,33-,34-/m1/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@@H]2C[C@H](C(=O)O2)CC(=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