4-[(13R)-1,13-dihydroxy-13-[(5R)-5-[(5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
PubChem CID: 5319136
Connections displayed (default: 10).
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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 | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(13R)-1,13-dihydroxy-13-[(5R)-5-[(5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C37H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTNITZKJMNVDSE-DYOBRDCBSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -4.202 |
| Rotatable Bond Count | 25.0 |
| Logd | 5.089 |
| Compound Name | 4-[(13R)-1,13-dihydroxy-13-[(5R)-5-[(5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.541153600000005 |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-6-7-11-15-18-21-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-19-16-13-10-8-9-12-14-17-20-30(38)29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28?,30?,31-,32+,33+,34?,35?,36+/m0/s1 |
| Smiles | CCCCCCCCCC[C@@H]([C@H]1CCC(O1)[C@H]2CCC(O2)[C@@H](CCCCCCCCCCCC(C3=CC(OC3=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients