Gardnerilin B
PubChem CID: 10507518
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| Compound Synonyms | Gardnerilin B, (2S)-2-Methyl-4-[(2R)-2,8,15,16-tetrahydroxytriacontyl]-2H-furan-5-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-methyl-4-[(2R)-2,8,15,16-tetrahydroxytriacontyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C35H66O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKDCUELGODZXPM-DSGKDHBSSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.337 |
| Rotatable Bond Count | 29.0 |
| Logd | 4.666 |
| Compound Name | Gardnerilin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.486 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 582.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.9093234000000034 |
| Inchi | InChI=1S/C35H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h27,29,31-34,36-39H,3-26,28H2,1-2H3/t29-,31?,32+,33?,34?/m0/s1 |
| Smiles | CCCCCCCCCCCCCCC(C(CCCCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients