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Thunbergol

PubChem CID: 5363523

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Compound Synonyms Thunbergol, Isocembrol, (1R,2E,4S,7E,11E)-4-Isopropyl-1,7,11-trimethylcyclotetradeca-2,7,11-trienol, 25269-17-4, Q67880110, 4-Isopropyl-1,7,11-trimethyl-2,7,11-cyclotetradecatrien-1-ol, 4-Isopropyl-1,7,11-trimethyl-2,7,11-cyclotetradecatrien-1-ol #, (2E,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-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 C1CCCCCCCCCCCCC1
Np Classifier Class Cembrane diterpenoids
Deep Smiles C/C=C/CC/C=C/CCC/C=C/CCC%14))CC)C)))))C)O)))))/C
Heavy Atom Count 21.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCCCCCCCCCCCC1
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 400.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (2E,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.1
Gsk 4 400 Rule False
Molecular Formula C20H34O
Scaffold Graph Node Bond Level C1=CCCCC=CCCCC=CCC1
Inchi Key YAPXSYXFLHDPCK-MAUDFNNOSA-N
Silicos It Class Soluble
Rotatable Bond Count 1.0
Synonyms thunbergol, thunbergolf
Esol Class Moderately soluble
Functional Groups C/C=C(/C)C, C/C=C(C)C, C/C=C/C, CO
Compound Name Thunbergol
Exact Mass 290.261
Formal Charge 0.0
Monoisotopic Mass 290.261
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 290.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 3.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+
Smiles C/C/1=C\CCC(/C=C/C(CC/C(=C/CC1)/C)C(C)C)(C)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 3.0
Egan Rule True
Np Classifier Superclass Diterpenoids

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