24-Ethyllophenol
PubChem CID: 541368
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| Compound Synonyms | 24-Ethyllophenol, 14-(5-ethyl-6-methylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol, Citrost-7-en-3-ol, SCHEMBL10001889, 4-Methylstigmast-7-en-3-ol #, CHEBI:173034, IYIFZADLIMVECH-UHFFFAOYSA-N, LMST01040242, 17-(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 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CCCCC)C))CCCCCCCC5C)CCCC6=CCCC6C)CCCC6C))O)))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Isolated from tomato (Lycopersicon esculentum) and numerous vegetable oils. 24-Ethyllophenol is found in fats and oils and garden tomato. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(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 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Inchi Key | IYIFZADLIMVECH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 24-Ethyllophenol, 24,ethyllophenol, 24-(r)-ethyl-lophenol, 24-ethyl-lophenol, 24-ethyllophenol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | 24-Ethyllophenol |
| Kingdom | Organic compounds |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| Smiles | CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
| Np Classifier Superclass | Steroids |
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