(3S,5S,10S,13R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 157009913
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| Compound Synonyms | 24-ethyl-5alpha-cholesta-7,22-dien-3beta-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | JZVFJDZBLUFKCA-AJJHRJHXSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | (3S,5S,10S,13R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Description | 24-ethyl-5alpha-cholesta-7,22-dien-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-ethyl-5alpha-cholesta-7,22-dien-3beta-ol can be found in cucumber, which makes 24-ethyl-5alpha-cholesta-7,22-dien-3beta-ol a potential biomarker for the consumption of this food product. |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,5S,10S,13R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21?,22+,23+,25?,26?,27?,28+,29-/m1/s1 |
| Smiles | CCC(/C=C/[C@@H](C)C1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| Xlogp | 8.3 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C29H48O |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:fooddb_chem_all