Annomolon B/34-epi-Annomolon B
PubChem CID: 10348777
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| Compound Synonyms | CHEMBL450529, Annomolon B/34-epi-Annomolon B |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-9-oxotridecyl]-5-hydroxy-5-methylfuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C35H62O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJVIOLYTKAYTOT-QEGRAPCLSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -5.115 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.087 |
| Compound Name | Annomolon B/34-epi-Annomolon B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.444 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 610.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5293126000000035 |
| Inchi | InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-11-16-21-30(38)32-23-24-33(42-32)31(39)22-17-20-28(36)18-14-12-13-15-19-29(37)25-27-26-35(2,41)43-34(27)40/h26,29-33,37-39,41H,3-25H2,1-2H3/t29-,30-,31-,32-,33-,35?/m1/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(=O)CCCCCC[C@H](CC2=CC(OC2=O)(C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all