Tetrahydrosquamone
PubChem CID: 44567044
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| Compound Synonyms | tetrahydrosquamone, CHEMBL454205 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C35H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APSWGNANXYWZHU-NRTXXYNBSA-N |
| Fcsp3 | 0.9714285714285714 |
| Logs | -4.99 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.323 |
| Compound Name | Tetrahydrosquamone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 598.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.211117200000005 |
| Inchi | InChI=1S/C35H66O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h27-34,36-39H,3-26H2,1-2H3/t27?,28?,29?,30?,31-,32-,33-,34-/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCC(CCCCC2CC(C(=O)O2)CC(C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients