(3S,4R,5S)-4-hydroxy-3-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-5-methyloxolan-2-one
PubChem CID: 101949518
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCC1CCC(C2CCCC2)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCC[C@@H]C=O)O[C@H][C@@H]5O))C)))))))))))))))O))))))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCC1CCC(C2CCCO2)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4R,5S)-4-hydroxy-3-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-5-methyloxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H64O7 |
| Scaffold Graph Node Bond Level | O=C1OCCC1CCCCCCCCCCCC1CCC(C2CCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXYUXHXSELOKOO-FCLPELCPSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9714285714285714 |
| Logs | -6.585 |
| Rotatable Bond Count | 23.0 |
| Logd | 4.745 |
| Synonyms | itrabin |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC, COC(C)=O |
| Compound Name | (3S,4R,5S)-4-hydroxy-3-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-5-methyloxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.465 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.465 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 596.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.875418000000004 |
| Inchi | InChI=1S/C35H64O7/c1-3-4-5-6-7-11-14-17-20-28(36)30-22-24-32(41-30)33-25-23-31(42-33)29(37)21-18-15-12-9-8-10-13-16-19-27-34(38)26(2)40-35(27)39/h26-34,36-38H,3-25H2,1-2H3/t26-,27-,28-,29+,30+,31+,32+,33+,34-/m0/s1 |
| Smiles | CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H]3[C@H]([C@@H](OC3=O)C)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Annona Cherimolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all