Palustradiene
PubChem CID: 443473
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| Compound Synonyms | Palustradiene, 41577-36-0, (4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene, C11881, AC1L9EQE, 8,13-Abietadiene, CHEBI:29659, DTXSID10332102, KEQXEEMBFONZBL-AZUAARDMSA-N, Q27110212, (4As,10as)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydro phenanthrene, (4aS,10aS)-7-Isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,5,6,9,10,10a-decahydrophenanthrene, (4aS,10aS)-7-isopropyl-1,1,4a-trimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene, Phenanthrene, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS,10aS)-, Phenanthrene, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)- |
|---|---|
| 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 | CCC=CC=CCC6))[C@@]C)CCCC[C@@H]6CC%10)))C)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 | 460.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C1=CC2=C(CC1)C1CCCCC1CC2 |
| Inchi Key | KEQXEEMBFONZBL-AZUAARDMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | palustradiene+ |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(C)=C(C)CC1 |
| Compound Name | Palustradiene |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18-,20+/m0/s1 |
| Smiles | CC(C)C1=CC2=C(CC1)[C@]3(CCCC([C@@H]3CC2)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1865