4,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 5117447
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| Compound Synonyms | FAA24122 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Description | 4α-methyl-cholesta-8-enol belongs to cholesterols and derivatives class of compounds. Those are compounds containing a 3-hydroxylated cholestane core. 4α-methyl-cholesta-8-enol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4α-methyl-cholesta-8-enol can be found in a number of food items such as black-eyed pea, swede, saskatoon berry, and chinese chives, which makes 4α-methyl-cholesta-8-enol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cholestane steroids |
| Molecular Formula | C28H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCEZIHJVTBQOLS-UHFFFAOYSA-N |
| Fcsp3 | 0.9285714285714286 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 4,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 400.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -7.305184200000001 |
| Inchi | InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3 |
| Smiles | CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3CCC4C(C)CCCC(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cholesterols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients