Pyranicin
PubChem CID: 10326192
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| Compound Synonyms | pyranicin, (2S)-4-[(2R,8R,13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-2,8,13-trihydroxytridecyl]-2-methyl-2H-furan-5-one, (2S)-4-((2R,8R,13R)-13-((2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl)-2,8,13-trihydroxytridecyl)-2-methyl-2H-furan-5-one, CHEMBL455650, SCHEMBL16684836 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(2R,8R,13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-2,8,13-trihydroxytridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C35H64O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKEKHIOBJJTNIY-CGWDHHCXSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -6.486 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.413 |
| Compound Name | Pyranicin |
| 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 | -7.195318000000004 |
| Inchi | InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-22-33-32(39)23-24-34(42-33)31(38)21-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]1[C@@H](CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all