(2,4-Cis And Trans)-Mosinone A
PubChem CID: 44566673
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| Compound Synonyms | (2,4-cis and trans)-Mosinone A, (5R)-5-((11R)-11-hydroxy-11-((2R,5R)-5-((Z,1R)-1-hydroxytetradec-4-enyl)oxolan-2-yl)-5-oxoundecyl)-3-(2-oxopropyl)oxolan-2-one, (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxytetradec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one, CHEMBL501021 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCC1CCCC1)CCCCC1CCC(C)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCC/C=CCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCCC=O)CCCC[C@@H]CCC=O)O5))CC=O)C))))))))))))))))O))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC(CCCCCCC1CCCO1)CCCCC1CCC(O)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxytetradec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H62O7 |
| Scaffold Graph Node Bond Level | O=C(CCCCCCC1CCCO1)CCCCC1CCC(=O)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFMVPOLQJBZZHS-UCOKPGBNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8611111111111112 |
| Logs | -5.182 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.324 |
| Synonyms | 2,4-(cis and trans)-mosinone a |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, CC(=O)OC, CC(C)=O, CO, COC |
| Compound Name | (2,4-Cis And Trans)-Mosinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 606.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.529787000000003 |
| Inchi | InChI=1S/C36H62O7/c1-3-4-5-6-7-8-9-10-11-12-15-22-32(39)34-24-25-35(43-34)33(40)23-16-13-14-19-30(38)20-17-18-21-31-27-29(26-28(2)37)36(41)42-31/h11-12,29,31-35,39-40H,3-10,13-27H2,1-2H3/b12-11-/t29?,31-,32-,33-,34-,35-/m1/s1 |
| Smiles | CCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@@H]2CC(C(=O)O2)CC(=O)C)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Linear polyketides |
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