6,6,10,14,19,23-Hexamethyl-25-(2,6,6-trimethylcyclohex-2-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
PubChem CID: 73656901
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-ε) |
| Deep Smiles | CC=CC=CC=CC=CC=CC=CCC=CCCC6C)C)))))C)))))C)))))C))))))C=CC=CC=CC=O)CCCCC=O)C)))))C)C)))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquaterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-2-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | OPGDFUSKKYCZKS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | semi-alpha-carotenone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C)=O |
| Compound Name | 6,6,10,14,19,23-Hexamethyl-25-(2,6,6-trimethylcyclohex-2-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione |
| Exact Mass | 568.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 568.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 9.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3 |
| Smiles | CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CCCC(=O)C)C)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788185042084