Plagioneurin D
PubChem CID: 16086536
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| Compound Synonyms | Plagioneurin D, CHEMBL451272 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,13R)-1,13-dihydroxy-1-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-8-oxopentadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C39H68O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJFDGOAJDAPKNG-QLPKJOPDSA-N |
| Fcsp3 | 0.8717948717948718 |
| Logs | -5.488 |
| Rotatable Bond Count | 30.0 |
| Logd | 4.481 |
| Compound Name | Plagioneurin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.486 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 681.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.147176800000004 |
| Inchi | InChI=1S/C39H68O9/c1-4-5-6-7-8-9-10-11-12-13-22-35(43)37-25-26-38(48-37)36(44)28-34(47-30(3)40)21-17-16-19-32(41)18-14-15-20-33(42)24-23-31-27-29(2)46-39(31)45/h27,29,33-38,42-44H,4-26,28H2,1-3H3/t29-,33+,34?,35+,36+,37+,38+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC(CCCCC(=O)CCCC[C@H](CCC2=C[C@@H](OC2=O)C)O)OC(=O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Disepalum Plagioneurum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all