beta-Cryptoxanthin-palmitate
PubChem CID: 86291095
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| Compound Synonyms | beta-Cryptoxanthin-palmitate, SCHEMBL16236646 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 20.2 |
| Molecular Formula | C56H86O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAOOAGLXXPOKMH-XHVVRQHHSA-N |
| Fcsp3 | 0.5892857142857143 |
| Logs | -6.064 |
| Rotatable Bond Count | 26.0 |
| Logd | 6.645 |
| Compound Name | beta-Cryptoxanthin-palmitate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 790.663 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 790.663 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 791.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -15.724572399999996 |
| Inchi | InChI=1S/C56H86O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h25-28,30-35,38-41,51H,12-24,29,36-37,42-44H2,1-11H3/b26-25+,32-27+,33-28+,40-38+,41-39+,45-30+,46-31+,47-34+,48-35+/t51-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/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 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all