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COCONUT Compound
Cholest-5-en-3-ol
CNP0174859.4 · C27H46O · View on COCONUT ↗
2D Structure
Identifiers
| Name | Cholest-5-en-3-ol |
|---|---|
| IUPAC Name | (8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol |
| COCONUT ID | CNP0174859.4 |
| CAS | 765935-41-9 |
| InChIKey | HVYWMOMLDIMFJA-FNOPAARDSA-N |
| InChI | InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1 |
| SMILES | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C |
Properties
| Molecular Formula | C27H46O |
|---|---|
| Molecular Weight | 386.66 |
| Exact Mass | 386.35487 |
| Log P (ALogP) | 7.39 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.49 |
| NP-likeness | 2.53 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Steroids |
| NP Class | Cholestane steroids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Cholestane steroids |
Reported in GR-MAPs Plants
| Centella asiatica | as “Centella asiatica” in COCONUT |
|---|---|
| Cassia angustifolia | as “Senna alexandrina” in COCONUT |
References (2)
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.