(3S,4R,5S)-4-hydroxy-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one
PubChem CID: 102145741
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4R,5S)-4-hydroxy-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Molecular Formula | C37H68O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTTBSOBXDJECAA-MHSYTVPOSA-N |
| Fcsp3 | 0.972972972972973 |
| Logs | -7.123 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.75 |
| Compound Name | (3S,4R,5S)-4-hydroxy-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.497 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 624.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.597752800000004 |
| Inchi | InChI=1S/C37H68O7/c1-3-4-5-6-7-13-16-19-22-30(38)32-24-26-34(43-32)35-27-25-33(44-35)31(39)23-20-17-14-11-9-8-10-12-15-18-21-29-36(40)28(2)42-37(29)41/h28-36,38-40H,3-27H2,1-2H3/t28-,29-,30+,31+,32+,33+,34+,35+,36-/m0/s1 |
| Smiles | CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCC[C@H]3[C@H]([C@@H](OC3=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Source_db:cmaup_ingredients