Cembrane
PubChem CID: 15702
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| Compound Synonyms | Cembrane, 1786-12-5, 1,7,11-Trimethyl-4-(1-methylethyl)cyclotetradecane, 1,7,11-trimethyl-4-propan-2-ylcyclotetradecane, Cyclotetradecane, 1,7,11-trimethyl-4-(1-methylethyl)-, 1,7,11-trimethyl-4-(propan-2-yl)cyclotetradecane, Cembrane I, Cembrene, octahydro-, Cyclotetradecane, 4-isopropyl-1,7,11-trimethyl-, CHEBI:60689, DTXSID20873056, LHORCXXUZJAMPU-UHFFFAOYSA-N, 4-Isopropyl-1,7,11-trimethylcyclotetradecane #, Q27128428, 1,7,11-TRIMETHYL-4-(1-METHYLETHYL)-CYCLOTETRADECANE |
|---|---|
| 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 | C1CCCCCCCCCCCCC1 |
| Np Classifier Class | Cembrane diterpenoids |
| Deep Smiles | CCCCCCC)CCCCCCCCC%14))CC)C)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCCCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7,11-trimethyl-4-propan-2-ylcyclotetradecane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H40 |
| Scaffold Graph Node Bond Level | C1CCCCCCCCCCCCC1 |
| Inchi Key | LHORCXXUZJAMPU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cembrane |
| Esol Class | Poorly soluble |
| Compound Name | Cembrane |
| Exact Mass | 280.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.313 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 280.5 |
| 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/C20H40/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h16-20H,6-15H2,1-5H3 |
| Smiles | CC1CCCC(CCC(CCC(CCC1)C)C(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 Rhus Coriaria (Plant) Rel Props:Reference:ISBN:9780387706375