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COCONUT Compound
[(E,2R,5S)-5-ethyl-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-3-enyl] hexadecanoate
CNP0502188.1 · C61H108O4 · View on COCONUT ↗
2D Structure
Identifiers
| Name | [(E,2R,5S)-5-ethyl-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-3-enyl] hexadecanoate |
|---|---|
| IUPAC Name | [(~{E},2~{R},5~{S})-5-ethyl-2-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-3-enyl] hexadecanoate |
| COCONUT ID | CNP0502188.1 |
| InChIKey | DAXBHHCQTSNCEG-FYDSOJABSA-N |
| InChI | InChI=1S/C61H108O4/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-58(62)64-48-51(38-37-50(10-3)49(4)5)55-41-42-56-54-40-39-52-47-53(43-45-60(52,6)57(54)44-46-61(55,56)7)65-59(63)36-34-32-30-28-26-24-22-20-18-16-14-12-9-2/h37-39,49-51,53-57H,8-36,40-48H2,1-7H3/b38-37+/t50-,51+,53+,54+,55-,56+,57+,60+,61-/m1/s1 |
| SMILES | CCCCCCCCCCCCCCCC(=O)OC[C@H](/C=C/[C@@H](CC)C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C |
Properties
| Molecular Formula | C61H108O4 |
|---|---|
| Molecular Weight | 905.53 |
| Exact Mass | 904.82476 |
| Log P (ALogP) | 18.84 |
| TPSA | 52.60 |
| H-Bond Donors / Acceptors | 0 / 4 |
| Rotatable Bonds | 36 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.04 |
| NP-likeness | 1.31 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Steroids |
| NP Class | Ergostane steroids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | C24-propyl sterols and derivatives |
Reported in GR-MAPs Plants
| Tephrosia purpurea | as “Tephrosia purpurea” in COCONUT |
|---|
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.