Diepomuricanin
PubChem CID: 11103574
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| Compound Synonyms | Diepomuricanin, 142733-57-1, (2S)-4-(12-((2S,3R)-3-(2-((2S,3R)-3-dodecyloxiran-2-yl)ethyl)oxiran-2-yl)dodecyl)-2-methyl-2H-furan-5-one, (2S)-4-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one, DTXSID601317266 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCC1CC1CCC1CC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCC[C@H]O[C@H]3CC[C@H]O[C@H]3CCCCCCCCCCCCC=C[C@@H]OC5=O)))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCC1OC1CCC1CO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-4-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H62O4 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCC1OC1CCC1CO1 |
| Inchi Key | MYTQYFDNFPLMAI-UTJJKTFZSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 27.0 |
| Synonyms | diepomuricanin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, C[C@@H]1O[C@@H]1C |
| Compound Name | Diepomuricanin |
| Exact Mass | 546.465 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.465 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 546.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H62O4/c1-3-4-5-6-7-8-12-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)37-35(30)36/h28-29,31-34H,3-27H2,1-2H3/t29-,31+,32-,33-,34+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]1[C@@H](O1)CC[C@@H]2[C@@H](O2)CCCCCCCCCCCCC3=C[C@@H](OC3=O)C |
| 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 Muricata (Plant) Rel Props:Reference:ISBN:9788185042145