Trans-Murisolinone
PubChem CID: 44559891
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| Compound Synonyms | trans-murisolinone, (3R,5S)-5-((11R)-11-hydroxy-11-((2R,5R)-5-((1R)-1-hydroxydodecyl)oxolan-2-yl)undecyl)-3-(2-oxopropyl)oxolan-2-one, (3R,5S)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxydodecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one, CHEMBL501502, 172489-12-2 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,5S)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxydodecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.4 |
| Molecular Formula | C34H62O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USFLRIYXFWLSMW-HNTSJLFCSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -7.016 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.662 |
| Compound Name | Trans-Murisolinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.455 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 566.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.651756800000003 |
| Inchi | InChI=1S/C34H62O6/c1-3-4-5-6-7-8-12-15-18-21-30(36)32-23-24-33(40-32)31(37)22-19-16-13-10-9-11-14-17-20-29-26-28(25-27(2)35)34(38)39-29/h28-33,36-37H,3-26H2,1-2H3/t28-,29-,30+,31+,32+,33+/m0/s1 |
| Smiles | CCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H]2C[C@@H](C(=O)O2)CC(=O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asimina Parviflora (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Asimina Triloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Macaranga Triloba (Plant) Rel Props:Reference: