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Retene

PubChem CID: 10222

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Compound Synonyms RETENE, 483-65-8, 7-Isopropyl-1-methylphenanthrene, Reten, 1-Methyl-7-isopropylphenanthrene, Phenanthrene, 1-methyl-7-(1-methylethyl)-, 1-Methyl-7-(1-methylethyl)phenanthrene, Phenanthrene, 7-isopropyl-1-methyl-, NSC 26317, CCRIS 3180, 1-methyl-7-propan-2-ylphenanthrene, EINECS 207-597-9, UNII-0W2D2E1P9Q, 0W2D2E1P9Q, AI3-00840, NCI-C55390, RETENE [MI], NSC-26317, DTXSID7058701, Methyl-1-isopropyl-7-phenanthrene, 7-Isopropyl-1-methyl-phenanthrene, Retene 10 microg/mL in Cyclohexane, 1-methyl-7-isopropylphenathrene, DTXCID8032388, WLN: L B666J EY K1, NSC26317, AKOS027383435, 1-methyl-7-(propan-2-yl)phenanthrene, HY-W717530, TS-08783, DB-051547, Phenanthrene, 7-isopropyl-1-methyl-(8CI), CS-0822665, NS00008487, G71901, Q7316667
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CCCCC12
Np Classifier Class Phenanthrenes
Deep Smiles CCcccccc6)cccc6cccc6C))))))))))))))C
Heavy Atom Count 18.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1CCCCC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 280.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-methyl-7-propan-2-ylphenanthrene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.5
Gsk 4 400 Rule False
Molecular Formula C18H18
Scaffold Graph Node Bond Level c1ccc2c(c1)ccc1ccccc12
Prediction Swissadme 0.0
Inchi Key NXLOLUFNDSBYTP-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.2222222222222222
Logs -7.059
Rotatable Bond Count 1.0
Logd 4.791
Synonyms retene
Esol Class Moderately soluble
Compound Name Retene
Prediction Hob Swissadme 0.0
Exact Mass 234.141
Formal Charge 0.0
Monoisotopic Mass 234.141
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 234.3
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.714775955555556
Inchi InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3
Smiles CC1=C2C=CC3=C(C2=CC=C1)C=CC(=C3)C(C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Phenanthrenoids