Diadinoxanthin
PubChem CID: 6449888
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| Compound Synonyms | Diadinoxanthin, 18457-54-0, (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol, DTXSID301015588, beta,beta-Carotene-3,3'-diol, 7',8'-didehydro-5,6-epoxy-5,6-dihydro-, (3S,3'R,5R,6S)-, (1R,3S,6S)-6-((1E,3E,5E,7E,9E,11E,13E,15E)-18-((4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl)-1,5,5-trimethyl-7-oxabicyclo(4.1.0)heptan-3-ol, CHEBI:177613, Diadinoxanthin, analytical standard, DTXCID301473839, MFCD06656300, C19921, Q5270291, (3S,5R,6S,3'R)-5,6-Epoxy-7',8'-didehydro-5,6-dihydro-beta,beta-caroten-3,3'-diol |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C40H54O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGHZCSINIMWCSB-GHIQLMQGSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.164 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.397 |
| Compound Name | Diadinoxanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.407 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 582.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 8.0 |
| Esol | -9.2824878 |
| Inchi | InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 8.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Quinquegona (Plant) Rel Props:Source_db:cmaup_ingredients