4-[(13S)-13-hydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxyhexadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
PubChem CID: 101392148
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCCC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCCCCC[C@@H][C@@H]CC[C@H]O5)[C@H]CCCCCCCCCCCCC=CCOC5=O)))C))))))))))))))))O))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCCC1CCCO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(13S)-13-hydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxyhexadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H70O5 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 |
| Inchi Key | JYTRVNUORRNNQU-OINPDUSQSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 29.0 |
| Synonyms | uvariamicin i |
| Esol Class | Insoluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | 4-[(13S)-13-hydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxyhexadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Exact Mass | 606.522 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.522 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 607.0 |
| 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/C38H70O5/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-34(39)36-29-30-37(43-36)35(40)28-25-22-19-16-13-12-14-17-20-23-26-33-31-32(2)42-38(33)41/h31-32,34-37,39-40H,3-30H2,1-2H3/t32?,34-,35-,36-,37-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCC2=CC(OC2=O)C)O)O |
| 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 Uvaria Narum (Plant) Rel Props:Reference:ISBN:9788185042145