(3S,4S,10S,13R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 138388121
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Description | 4alpha-methyl-5alpha-cholest-8(14)-en-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4alpha-methyl-5alpha-cholest-8(14)-en-3beta-ol can be found in a number of food items such as orange bell pepper, green bell pepper, red bell pepper, and pepper (c. annuum), which makes 4alpha-methyl-5alpha-cholest-8(14)-en-3beta-ol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,4S,10S,13R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Cholestane steroids |
| Molecular Formula | C28H48O |
| Inchi Key | UIPYFONRKZTOIY-SDKOPQMHSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 4a-Methyl-5a-cholest-8(14)-en-3b-ol, 4Α-methyl-5α-cholest-8(14)-en-3β-ol |
| Compound Name | (3S,4S,10S,13R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Kingdom | Organic compounds |
| Exact Mass | 400.371 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 |
| 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/h18-20,22-23,25-26,29H,7-17H2,1-6H3/t19-,20+,22?,23?,25?,26+,27-,28+/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2(C1CCC3=C4CCC([C@]4(CCC32)C)[C@H](C)CCCC(C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cholesterols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all