5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID: 44584477
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| Compound Synonyms | CHEMBL451459 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCCCCCCCCCCC2CCCC2)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCC[C@@H][C@@H]CC[C@H]O5)[C@H]CCCCCCCCCCCCCC=O)O5))CC=O)C))))))))))O)))))))O))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCC(CCCCCCCCCCCC2CCCO2)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;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-oxopropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H64O7 |
| Scaffold Graph Node Bond Level | O=C1CCC(CCCCCCCCCCCC2CCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGLYVGRJXTUDRE-LVBQAKHDSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9428571428571428 |
| Logs | -5.344 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.649 |
| Synonyms | isoannoreticuin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO, COC, COC(C)=O |
| Compound Name | 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.915118000000004 |
| Inchi | InChI=1S/C35H64O7/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/h28-34,37-39H,3-26H2,1-2H3/t28?,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(=O)C)O)O)O |
| Nring | 2.0 |
| 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 Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all