1,3,3-trimethyl-2-[(1Z,3Z,5Z,7Z,9Z,11Z,13Z,15Z,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
PubChem CID: 12305647
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | AKOS032949549 |
|---|---|
| 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 | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=C/C=CC=C/C=CC=C/C=CC=CC)CCCC6C)C)))))))))C)))))C))))))/C=CC=C/C=CC=CC)CCCC6C)C)))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,3-trimethyl-2-[(1Z,3Z,5Z,7Z,9Z,11Z,13Z,15Z,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56 |
| Scaffold Graph Node Bond Level | C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1 |
| Inchi Key | OENHQHLEOONYIE-XADKVURNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | cis beta carotene, cis-β-carotene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)/C=CC(C)=C/C=CC(C)=C/C=CC=C(C)/C=CC=C(C)/C=CC(C)=C(C)C |
| Compound Name | 1,3,3-trimethyl-2-[(1Z,3Z,5Z,7Z,9Z,11Z,13Z,15Z,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene |
| Exact Mass | 536.438 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.438 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 536.9 |
| Gi Absorption | True |
| 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/C40H56/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)26-28-38-36(6)24-16-30-40(38,9)10/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\C2=C(CCCC2(C)C)C)\C)\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 Carica Papaya (Plant) Rel Props:Reference:ISBN:9788171360536