Longifolicin
PubChem CID: 177313
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| Compound Synonyms | Longifolicin, 177534-99-5, (2S)-4-[(8R,11R)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one, DTXSID90170327, 2(5H)-Furanone, 3-((8R,11R)-8,11-dihydroxy-11-((2R,5R)-tetrahydro-5-((1R)-1-hydroxypentadecyl)-2-furanyl)undecyl)-5-methyl-, (5S)-, 2(5H)-Furanone, 3-(8,11-dihydroxy-11-(tetrahydro-5-(1-hydroxypentadecyl)-2-furanyl)undecyl)-5-methyl-, (2R-(2alpha(1(S*),8R*,11R*),5beta(R*)))-, (2S)-4-((8R,11R)-8,11-dihydroxy-11-((2R,5R)-5-((1R)-1-hydroxypentadecyl)oxolan-2-yl)undecyl)-2-methyl-2H-furan-5-one, CHEMBL504169, DTXCID1092818 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-4-[(8R,11R)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C35H64O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQASYAKOVOEALH-YZDQYAEISA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -6.673 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.739 |
| Compound Name | Longifolicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.47 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 580.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.220824200000003 |
| Inchi | InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(37)33-25-26-34(41-33)32(38)24-23-30(36)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1 |
| Smiles | CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all