Spinencin
PubChem CID: 44566508
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| Compound Synonyms | spinencin, (2S)-4-((13S)-13-hydroxy-13-((2S,5S)-5-((2S,5R)-5-((1S)-1,5,6-trihydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one, (2S)-4-[(13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5R)-5-[(1S)-1,5,6-trihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one, CHEMBL453228, 191089-81-3 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5R)-5-[(1S)-1,5,6-trihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C37H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWLPIUHJTSWWOJ-UBATVAIOSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -3.334 |
| Rotatable Bond Count | 25.0 |
| Logd | 5.007 |
| Compound Name | Spinencin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 638.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.418147400000004 |
| Inchi | InChI=1S/C37H66O8/c1-3-4-13-18-29(38)30(39)20-16-21-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)19-15-12-10-8-6-5-7-9-11-14-17-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29?,30?,31-,32-,33-,34+,35-,36-/m0/s1 |
| Smiles | CCCCCC(C(CCC[C@@H]([C@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)[C@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all