CNP0275815.1
CNP0275815.1 · C38H70O4 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0275815.1 |
|---|
| InChIKey | XXTPPGNYYCWHMD-DFIGZIEISA-N |
|---|
| InChI | InChI=1S/C38H70O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38(40)41-35-37(39)42-36/h31-32,36H,2-30,33-35H2,1H3/b32-31-/t36-/m1/s1 |
|---|
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CC[C@H]1OC(=O)COC1=O |
|---|
Properties
| Molecular Formula | C38H70O4 |
|---|
| Molecular Weight | 590.97 |
|---|
| Exact Mass | 590.52741 |
|---|
| Log P (ALogP) | 12.12 |
|---|
| TPSA | 52.60 |
|---|
| H-Bond Donors / Acceptors | 0 / 4 |
|---|
| Rotatable Bonds | 32 |
|---|
| Lipinski's Rule of 5 Violations | 2 |
|---|
| QED Drug-likeness | 0.04 |
|---|
| NP-likeness | 0.75 |
|---|
Classification
| NP Pathway | Fatty acids |
|---|
| NP Superclass | |
|---|
| NP Class | |
|---|
| Chemical Superclass | |
|---|
| Chemical Class | |
|---|
| Chemical Subclass | |
|---|
Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
