4alpha,14alpha-Dimethylcholesta-8,24-dien-3beta-ol
PubChem CID: 50986191
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| Compound Synonyms | 4alpha,14alpha-Dimethylcholesta-8,24-dien-3beta-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Description | 4alpha,14alpha-dimethylcholesta-8,24-dien-3beta-ol, also known as 4&alpha, ,14&alpha, -dimethylzymosterol or 29-norlanosterol, belongs to cholesterols and derivatives class of compounds. Those are compounds containing a 3-hydroxylated cholestane core. 4alpha,14alpha-dimethylcholesta-8,24-dien-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4alpha,14alpha-dimethylcholesta-8,24-dien-3beta-ol can be found in potato, which makes 4alpha,14alpha-dimethylcholesta-8,24-dien-3beta-ol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4S,10S,13R,14R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cholestane steroids |
| Molecular Formula | C29H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLZWTHGLLDRKHD-SGMLBUMVSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -6.794 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.337 |
| Synonyms | 4a,14a-Dimethylcholesta-8,24-dien-3b-ol, 4Α,14α-dimethylcholesta-8,24-dien-3β-ol |
| Compound Name | 4alpha,14alpha-Dimethylcholesta-8,24-dien-3beta-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -7.5023524 |
| Inchi | InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21+,22?,23?,26+,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2(C1CCC3=C2CC[C@]4([C@]3(CCC4[C@H](C)CCC=C(C)C)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cholesterols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all