Bombiprenone
PubChem CID: 12300193
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| Compound Synonyms | Bombiprenone, 21978-49-4, DTXSID101018124, (5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one, (5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-Octamethyl-5,9,13,17,21,25,29,33-pentatriacontaocten-2-one, SCHEMBL7944381, DTXCID401476367, AKOS032948289 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Bactoprenols, Carotenoids (C40, Ψ-Ψ) |
| Deep Smiles | C/C=CCC/C=C/CC/C=C/CC/C=C/CCC=O)C)))))/C)))))/C)))))/C)))))/CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))C)))))C)))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 14.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H70O |
| Inchi Key | RPUKUBKVRRNJDI-WDXILIIOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 24.0 |
| Synonyms | 6,10,14,18,22,26, 30,34- octamethyl-5,9,13,17,21,25,29,33,-pentatri- acontaoctaen-2-one (bombiprenone), bombiprenone |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC(C)=O, CC=C(C)C |
| Compound Name | Bombiprenone |
| Exact Mass | 602.543 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.543 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 603.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 7.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H70O/c1-35(2)19-11-20-36(3)21-12-22-37(4)23-13-24-38(5)25-14-26-39(6)27-15-28-40(7)29-16-30-41(8)31-17-32-42(9)33-18-34-43(10)44/h19,21,23,25,27,29,31,33H,11-18,20,22,24,26,28,30,32,34H2,1-10H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)/C)/C)/C)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40), Polyprenols |
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FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084