Diatoxanthin
PubChem CID: 6440986
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| Compound Synonyms | Diatoxanthin, 31063-73-7, all-trans-Diatoxanthin, 3VOI529I46, Diatoxanthin/ 7,8-Didehydrozeaxanthin, (1R)-4-[(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]-3,5,5-trimethylcyclohex-3-en-1-ol, UNII-3VOI529I46, (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol, 7,8-Didehydro-beta,beta-carotene-3R,3'R-diol, Diatoxanthin, analytical standard, CHEBI:181837, DTXSID001015589, LMPR01070054, C19920, Q5272140, beta,beta-Carotene-3,3'-diol, 7,8-didehydro-, (3R,3'R)- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R)-4-[(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]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.7 |
| Molecular Formula | C40H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNYJHQMUSVNWPV-DRCJTWAYSA-N |
| Fcsp3 | 0.45 |
| Logs | 0.145 |
| Rotatable Bond Count | 10.0 |
| Logd | -2.003 |
| Compound Name | Diatoxanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 566.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 8.0 |
| Esol | -9.542394000000002 |
| Inchi | InChI=1S/C40H54O2/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/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/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#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 8.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Quinquegona (Plant) Rel Props:Source_db:cmaup_ingredients