(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 25202178
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Description | Cholest-7-en-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Cholest-7-en-3beta-ol can be found in garden onion and oat, which makes cholest-7-en-3beta-ol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Cholestane steroids |
| Molecular Formula | C27H46O |
| Inchi Key | IZVFFXVYBHFIHY-HRBMGCSQSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Cholest-7-en-3b-ol, Cholest-7-en-3β-ol |
| Compound Name | (3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Kingdom | Organic compounds |
| Exact Mass | 386.355 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 386.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 386.7 |
| 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/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/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20?,21+,23?,24?,25?,26+,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cholesterols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all