Pimara-8(14),15-diene
PubChem CID: 440909
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| Compound Synonyms | Pimaradiene, Pimara-8(14),15-diene, 1686-61-9, 8(14),15-sandaracopimaradiene, CHEBI:8210, (4aS,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene, [4aS-(4aalpha,4bbeta,7beta,10abeta)]-7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene, (+)-Pimaradiene, (4AS-(4aalpha,4bbeta,7b,10abeta))-7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene, (4AS-(4aalpha,4bbeta,7I2,10abeta))-7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene, [4AS-(4aalpha,4bbeta,7b,10abeta)]-7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene, [4AS-(4aalpha,4bbeta,7I2,10abeta)]-7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene, C06086, (+)-Pimara-8,14-diene, CHEBI:50062, DTXSID701319108, (+)-Pimara-8(14),15-diene, 13-Vinyl-16,17-dinorabieta-8(14)-ene, Q27107957 |
|---|---|
| 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 | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)CCCC6C)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 | 441.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C1=C2CCC3CCCCC3C2CCC1 |
| Inchi Key | XDSYKASBVOZOAG-RAUXBKROSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-)-pimaridiene, pimara-8(14),15-diene, pimaradiene, sandaracopimar-8(14), 15-diene, sandaracopimara-8 (14),15-diene, sandaracopimara-8(14),15- diene, sandaracopimara-8(14),15-diene, sandaracopimaradiene |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(C)=CC |
| Compound Name | Pimara-8(14),15-diene |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1 |
| Smiles | C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
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