Rollimusin
PubChem CID: 10054892
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| Compound Synonyms | Rollimusin, 252210-57-4, CHEBI:171888, DTXSID601101607, 3-[(13R)-13-[(2R,2a(2)R,5R,5a(2)R)-5a(2)-[(1S)-1,5-Dihydroxyundecyl]octahydro[2,2a(2)-bifuran]-5-yl]-8,13-dihydroxytridecyl]-5-methyl-2(5H)-furanone, 4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one, 4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-2-methyl-2H-uran-5-one |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C37H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFKUAQRKQMVATG-UHYBWJLZSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -5.281 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.581 |
| Compound Name | Rollimusin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 638.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.951947400000005 |
| Inchi | InChI=1S/C37H66O8/c1-3-4-5-10-16-30(39)19-14-21-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)20-13-12-18-29(38)17-11-8-6-7-9-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27?,29?,30?,31-,32+,33-,34-,35-,36-/m1/s1 |
| Smiles | CCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCC(CCCCCCCC3=CC(OC3=O)C)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients