Zeaxanthin-laurate-myristate
PubChem CID: 101997817
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| Compound Synonyms | Zeaxanthin-laurate-myristate |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-dodecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] tetradecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 23.5 |
| Molecular Formula | C66H104O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGHKVVMOZVTXMD-PUOCLZMASA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.893 |
| Rotatable Bond Count | 36.0 |
| Logd | 3.586 |
| Compound Name | Zeaxanthin-laurate-myristate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.793 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.793 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 961.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -18.205434799999992 |
| Inchi | InChI=1S/C66H104O4/c1-13-15-17-19-21-23-24-26-28-30-32-44-64(68)70-60-50-58(8)62(66(11,12)52-60)48-46-56(6)42-36-40-54(4)38-34-33-37-53(3)39-35-41-55(5)45-47-61-57(7)49-59(51-65(61,9)10)69-63(67)43-31-29-27-25-22-20-18-16-14-2/h33-42,45-48,59-60H,13-32,43-44,49-52H2,1-12H3/b34-33+,39-35+,40-36+,47-45+,48-46+,53-37+,54-38+,55-41+,56-42+/t59-,60-/m1/s1 |
| Smiles | CCCCCCCCCCCCCC(=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(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCC)C)/C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients