(5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID: 10580116
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| Compound Synonyms | CHEMBL451951 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C38H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDBFNVNFHAFMAX-SREJVNAZSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -7.181 |
| Rotatable Bond Count | 22.0 |
| Logd | 4.947 |
| Compound Name | (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 650.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.9552156000000025 |
| Inchi | InChI=1S/C38H66O8/c1-3-4-5-6-7-8-9-10-11-15-18-32(40)33-21-24-37(46-33)35-23-22-34(42-27-43-35)36-20-19-30(44-36)16-13-12-14-17-31-26-29(25-28(2)39)38(41)45-31/h29-37,40H,3-27H2,1-2H3/t29?,30-,31-,32-,33-,34+,35-,36+,37-/m1/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@H](OCO2)[C@@H]3CC[C@H](O3)CCCCC[C@@H]4CC(C(=O)O4)CC(=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