Arianacin Formal
PubChem CID: 10675223
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| Compound Synonyms | arianacin formal, (2S)-4-((2R)-2-hydroxy-9-((4S,7R)-7-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)-1,3-dioxepan-4-yl)nonyl)-2-methyl-2H-furan-5-one, (2S)-4-[(2R)-2-hydroxy-9-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one, CHEMBL448493 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(2R)-2-hydroxy-9-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.7 |
| Molecular Formula | C36H64O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAAZBSDOLUOJBG-NRLBRZFASA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -7.021 |
| Rotatable Bond Count | 23.0 |
| Logd | 5.022 |
| Compound Name | Arianacin Formal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.465 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.465 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 608.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.227086200000002 |
| Inchi | InChI=1S/C36H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-32(38)33-23-24-35(43-33)34-22-21-31(40-27-41-34)19-16-13-11-12-15-18-30(37)26-29-25-28(2)42-36(29)39/h25,28,30-35,37-38H,3-24,26-27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](OCO2)CCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)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;npass_chem_all