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Abietatriene

PubChem CID: 6432211

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Compound Synonyms Abietatriene, Dehydroabietane, Abieta-8,11,13-triene, Ar-Abietatriene, Dehydroabietan, Podocarpa-8,11,13-triene, 13-isopropyl-, CHEBI:86062, Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)-, (4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene, dehydroabietadiene, Abietane, dehydro-, 8,11,13-Abietatriene, CHEMBL3343789, DTXSID30941114, C21425, Q27158870, (4aS,10aS)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
Ghose Rule False
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 Abietane diterpenoids
Deep Smiles CCcccccc6)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C
Heavy Atom Count 20.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1CCCCC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 353.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.1
Gsk 4 400 Rule False
Molecular Formula C20H30
Scaffold Graph Node Bond Level c1ccc2c(c1)CCC1CCCCC21
Prediction Swissadme 0.0
Inchi Key QUUCYKKMFLJLFS-AZUAARDMSA-N
Silicos It Class Poorly soluble
Fcsp3 0.7
Logs -6.658
Rotatable Bond Count 1.0
Logd 4.968
Synonyms abieta-8,11,13-triene, abietatriene, ar-abietatriene, dehydroabietane
Esol Class Poorly soluble
Compound Name Abietatriene
Prediction Hob Swissadme 0.0
Exact Mass 270.235
Formal Charge 0.0
Monoisotopic Mass 270.235
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 270.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.126952
Inchi InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1
Smiles CC(C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2)(C)C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids