(2S)-4-[7-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
PubChem CID: 10627838
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| Compound Synonyms | CHEMBL444465 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-4-[7-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C38H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJNAHVKQVREHDF-VUODRKSTSA-N |
| Fcsp3 | 0.9210526315789472 |
| Logs | -7.235 |
| Rotatable Bond Count | 22.0 |
| Logd | 5.478 |
| Compound Name | (2S)-4-[7-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 634.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.034121800000003 |
| Inchi | InChI=1S/C38H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-32(39)33-23-26-37(45-33)35-25-24-34(41-28-42-35)36-22-21-31(44-36)19-16-13-11-12-15-18-30-27-29(2)43-38(30)40/h27,29,31-37,39H,3-26,28H2,1-2H3/t29-,31+,32+,33+,34-,35+,36-,37+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@H](OCO2)[C@@H]3CC[C@H](O3)CCCCCCCC4=C[C@@H](OC4=O)C)O |
| Nring | 4.0 |
| 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