24beta-Ethyllophenol
PubChem CID: 157009900
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| Compound Synonyms | 24beta-Ethyllophenol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IYIFZADLIMVECH-UWKNRZRVSA-N |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | 24beta-Ethyllophenol |
| Description | 24beta-ethyllophenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24beta-ethyllophenol can be found in watermelon, which makes 24beta-ethyllophenol a potential biomarker for the consumption of this food product. |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4S,5S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,19-22,24-28,31H,8-10,12-18H2,1-7H3/t20-,21+,22-,24-,25+,26?,27?,28+,29-,30+/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)C(C)C |
| Xlogp | 9.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H52O |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:fooddb_chem_all