(16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene
PubChem CID: 6430602
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| Topological Polar Surface Area | 3.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Description | Solanthrene is practically insoluble (in water) and a very strong basic compound (based on its pKa). Solanthrene can be found in potato, which makes solanthrene a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 7.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal alkaloids |
| Molecular Formula | C27H43N |
| Inchi Key | HKIXEELOHWFWNE-MRUWGKKBSA-N |
| Rotatable Bond Count | 0.0 |
| Compound Name | (16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene |
| Kingdom | Organic compounds |
| Exact Mass | 381.34 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 381.34 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 381.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C27H43N/c1-17-8-11-23-18(2)25-24(28(23)16-17)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h9,17-18,20-25H,5-8,10-16H2,1-4H3/t17-,18+,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1 |
| Smiles | C[C@H]1CCC2[C@H](C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCCC6)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Solanidines and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all