Geranylgeranyl octadecanoate
PubChem CID: 14413715
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| Compound Synonyms | geranylgeranyl stearate, geranyl-geranyl stearate, geranylgeranyl octadecanoate, SCHEMBL3852988, SCHEMBL8623272, PKPQRPBOVUDOLF-JJKPFOCASA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=O)OC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))C)))))C)))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] octadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 15.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H68O2 |
| Inchi Key | PKPQRPBOVUDOLF-JJKPFOCASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 28.0 |
| Synonyms | geranylgeranyl octadecanoate |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Geranylgeranyl octadecanoate |
| Exact Mass | 556.522 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.522 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 556.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h25,27,29,32H,7-24,26,28,30-31,33H2,1-6H3/b35-27+,36-29+,37-32+ |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Bixa Orellana (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145