all-trans-Rhodoxanthin
PubChem CID: 5380108
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| Compound Synonyms | all-trans-Rhodoxanthin, (4Z)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one, (4Z)-3,5,5-trimethyl-4-((2E,4E,6E,8E,10E,12E,14E,16E,18Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene)cyclohex-2-en-1-one, SCHEMBL42599, (6Z,6'Z,8E,8'E,10E,10'E,12E,12'E,14E,14'E)-4,4',5,5',6,6',7,7',8,8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-Tetracosadehydro-5,5',6,6',7,7',8,8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-d # |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C40H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWXMLZQUDPCJPL-PCCDYLTASA-N |
| Fcsp3 | 0.35 |
| Logs | -5.155 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.05 |
| Compound Name | all-trans-Rhodoxanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 562.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 10.0 |
| Esol | -9.3757956 |
| Inchi | InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23+,38-24+ |
| Smiles | CC\1=CC(=O)CC(/C1=C/C=C(/C=C/C=C(/C=C/C=C/C(=C/C=C/C(=C/C=C\2/C(CC(=O)C=C2C)(C)C)/C)/C)\C)\C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 10.0 |
- 1. Outgoing r'ship
FOUND_INto/from Potamogeton Natans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodomyrtus Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients