Semi-beta-carotenone
PubChem CID: 14409605
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| Compound Synonyms | semi-beta-carotenone, (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione, SCHEMBL39383, CHEBI:53215, DTXSID101099970, 20126-73-2, Q27124023, (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-Hexamethyl-25-(2,6,6-trimethyl-1-cyclohexen-1-yl)-8,10,12,14,16,18,20,22,24-pentacosanonaene-2,7-dione, (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione |
|---|---|
| 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-β) |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=CC=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=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 | 1240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-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 | PDBIWYOLPQXSTF-JLTXGRSLSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | semi-beta-carotenone, semi-α- and β-carotenone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(C)=C(C)C, CC(C)=O |
| Compound Name | Semi-beta-carotenone |
| 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 | 0.0 |
| 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/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)CCCC(=O)C)/C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Triphasia Trifolia (Plant) Rel Props:Reference:ISBN:9788185042053